Pub Date : 2026-08-01Epub Date: 2026-08-12DOI: 10.1107/S2056989026007474
P. Roopadevi, G. N. Venkata Reddy, B. Bommalingaiah, H. C. Devarajegowda, B. S. Palakshamurthy
In the title compound, C22H20O3, the dihedral angles between the central and peripheral aromatic rings are 83.47 (2) and 66.00 (2)° and the packing is consolidated by C—H⋯π interactions. Hirshfeld surface analysis indicates that the major contributions to the two-dimensional fingerprint plots arise from H⋯H (51.1%), C⋯H/H⋯C (32.7%), and H⋯O/O⋯H (14.3%) contacts. Energy framework calculations indicate that dispersion energy makes the largest contribution (–240 kJ mol−1) to the packing compared to the other energy components.
{"title":"Synthesis and structure of 4-(benzyloxy)phenyl 3,5-dimethylbenzoate","authors":"P. Roopadevi, G. N. Venkata Reddy, B. Bommalingaiah, H. C. Devarajegowda, B. S. Palakshamurthy","doi":"10.1107/S2056989026007474","DOIUrl":"10.1107/S2056989026007474","url":null,"abstract":"<div><div>In the title compound, C<sub>22</sub>H<sub>20</sub>O<sub>3</sub>, the dihedral angles between the central and peripheral aromatic rings are 83.47 (2) and 66.00 (2)° and the packing is consolidated by C—H⋯π interactions. Hirshfeld surface analysis indicates that the major contributions to the two-dimensional fingerprint plots arise from H⋯H (51.1%), C⋯H/H⋯C (32.7%), and H⋯O/O⋯H (14.3%) contacts. Energy framework calculations indicate that dispersion energy makes the largest contribution (–240 kJ mol<sup>−1</sup>) to the packing compared to the other energy components.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 981-984"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title menthol-derived ester, C19H26O4, was synthesized by chloroacetylation of menthol followed by reaction with sodium benzoate. It crystallizes in the Sohncke space group P21 with one molecule in the asymmetric unit. The cyclohexane ring adopts a chair conformation, and the benzoate fragment is essentially planar. The oxoethyl bridge shows a gauche conformation about the O—CH2 bond and an anti conformation about the CH2—C bond. In the crystal, the packing is mainly consolidated by a weak C—H⋯O contact linking molecules into chains parallel to [100]. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution to the crystal cohesion, followed by O⋯H/H⋯O and C⋯H/H⋯C contacts, consistent with the hydrophobic menthyl entity. DFT calculations show reasonable agreement between the refined and optimized structures. Frontier-orbital and electrostatic-potential analyses identify the benzoate ester and carbonyl oxygen atoms as the main electronically active regions.
{"title":"Crystal structure, Hirshfeld surface analysis and DFT study of 2-(2-isopropyl-5-methylcyclohexyloxy)-2-oxoethyl benzoate","authors":"Zulfiya Khalmuratova, Ugilay Abdurakhmanova, Alimjan Matchanov, Odil Choriyev, Batirbay Torambetov, Alisher Eshimbetov, Jamshid Ashurov","doi":"10.1107/S2056989026007528","DOIUrl":"10.1107/S2056989026007528","url":null,"abstract":"<div><div>The title menthol-derived ester, C<sub>19</sub>H<sub>26</sub>O<sub>4</sub>, was synthesized by chloroacetylation of menthol followed by reaction with sodium benzoate. It crystallizes in the Sohncke space group <em>P</em>2<sub>1</sub> with one molecule in the asymmetric unit. The cyclohexane ring adopts a chair conformation, and the benzoate fragment is essentially planar. The oxoethyl bridge shows a <em>gauche</em> conformation about the O—CH<sub>2</sub> bond and an <em>anti</em> conformation about the CH<sub>2</sub>—C bond. In the crystal, the packing is mainly consolidated by a weak C—H⋯O contact linking molecules into chains parallel to [100]. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution to the crystal cohesion, followed by O⋯H/H⋯O and C⋯H/H⋯C contacts, consistent with the hydrophobic menthyl entity. DFT calculations show reasonable agreement between the refined and optimized structures. Frontier-orbital and electrostatic-potential analyses identify the benzoate ester and carbonyl oxygen atoms as the main electronically active regions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 974-980"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-08-01Epub Date: 2026-08-12DOI: 10.1107/S2056989026007231
Sharatha Kumar, Tuncer Hökelek
The title compound, C13H14Cl2N2S, consists of dichlorophenyl and dihydropyrimidinethione rings, where the pyrimidine ring is in a flattened-boat conformation. In the crystal, N—H⋯S hydrogen bonds link the molecules, enclosing R22(8) ring motifs, into centrosymmetric dimers. Neither π–π stacking nor C—H⋯π(ring) interactions are observed. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are from H⋯H (40.8%), H⋯Cl/Cl⋯H (28.7%) and H⋯S/S⋯H (15.5%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 135.01 Å3 and 17.99%, showing the crystal packing is not compact. Computational methods indicated an N—H⋯S hydrogen-bonding energy of −58.2 kJ mol−1. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal cohesion is dominated by electrostatic energy contributions.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 1-(3,4-dichlorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1H)-thione","authors":"Sharatha Kumar, Tuncer Hökelek","doi":"10.1107/S2056989026007231","DOIUrl":"10.1107/S2056989026007231","url":null,"abstract":"<div><div>The title compound, C<sub>13</sub>H<sub>14</sub>Cl<sub>2</sub>N<sub>2</sub>S, consists of dichlorophenyl and dihydropyrimidinethione rings, where the pyrimidine ring is in a flattened-boat conformation. In the crystal, N—H⋯S hydrogen bonds link the molecules, enclosing <em>R</em><sup>2</sup><sub>2</sub>(8) ring motifs, into centrosymmetric dimers. Neither π–π stacking nor C—H⋯π(ring) interactions are observed. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are from H⋯H (40.8%), H⋯Cl/Cl⋯H (28.7%) and H⋯S/S⋯H (15.5%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 135.01 Å<sup>3</sup> and 17.99%, showing the crystal packing is not compact. Computational methods indicated an N—H⋯S hydrogen-bonding energy of −58.2 kJ mol<sup>−1</sup>. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal cohesion is dominated by electrostatic energy contributions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 937-941"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-08-01Epub Date: 2026-08-12DOI: 10.1107/S2056989026007383
Christian Näther, Aleksej Jochim
The title compound, bis(imidazolidine-2-thione-κS)dithiocyanatocobalt(II), [Co(NCS)2(C3H6N2S)2], was prepared by the reaction of cobalt thiocyanate with ethylenethiourea in ethanol solution. The asymmetric unit (space group P21/c) consists of one cobalt cation, as well as two crystallographically independent thiocyanate anions and two ethylenethiourea ligands, all of them located in general positions. The metal cations are tetrahedrally coordinated by two N-bonding anionic ligands and two ethylenethiourea ligands into discrete complexes. These complexes are linked by N—H⋯S hydrogen bonds into layers. The IR spectrum is in agreement with the presence of a tetrahedral coordination with N-bonding thiocyanate anions and measurements using X-ray powder diffraction indicate that a pure crystalline phase has been obtained. The title compound represents a new isomer of Co(NCS)2(C3H6N2S)2, which was already reported in the literature in space group P1 [Mautner et al., (2018#). Polyhedron154, 436–442]. In contrast to the title compound, in the triclinic isomer the cobalt cations are octahedrally coordinated and linked into chains by μ-1,3-bridging thiocyanate anions. Solvent-mediated conversion experiments starting from a mixture of both isomers show that the title complex is the thermodynamically stable form at room temperature.
以硫氰酸钴与乙炔硫脲在乙醇溶液中反应制备了标题化合物[Co(NCS)2(C3H6N2S)2] -（咪唑烷-2-硫酮- β s）二硫氰酸钴。不对称单元（空间群P21/c）由一个钴阳离子、两个晶体独立的硫氰酸盐阴离子和两个乙基-烯-硫脲配体组成，它们都位于一般位置。金属阳离子由两个n键阴离子配体和两个乙炔-硫代尿素配体四方配位成离散的配合物。这些配合物由N-H⋯S氢键连接成层。红外光谱与n键硫氰酸盐阴离子的四面体配位一致，使用x射线粉末衍射测量表明获得了纯晶相。标题化合物是Co(NCS)2(C3H6N2S)2的一种新异构体，已经在空间组P1的文献中报道过[Mautner et al.,（2018▸）]。多面体[j]。与标题化合物相反，在三斜异构体中，钴离子是八面配位的，并通过μ-1,3桥接硫氰酸盐阴离子连接成链。从两种异构体的混合物开始的溶剂介导转化实验表明，标题配合物在室温下是热力学稳定的形式。
{"title":"Synthesis, crystal structure and stability of a new isomer of bis(ethylenethiourea)dithiocyanatocobalt(II)","authors":"Christian Näther, Aleksej Jochim","doi":"10.1107/S2056989026007383","DOIUrl":"10.1107/S2056989026007383","url":null,"abstract":"<div><div>The title compound, bis(imidazolidine-2-thione-κ<em>S</em>)dithiocyanatocobalt(II), [Co(NCS)<sub>2</sub>(C<sub>3</sub>H<sub>6</sub>N<sub>2</sub>S)<sub>2</sub>], was prepared by the reaction of cobalt thiocyanate with ethylenethiourea in ethanol solution. The asymmetric unit (space group <em>P</em>2<sub>1</sub>/<em>c</em>) consists of one cobalt cation, as well as two crystallographically independent thiocyanate anions and two ethylenethiourea ligands, all of them located in general positions. The metal cations are tetrahedrally coordinated by two N-bonding anionic ligands and two ethylenethiourea ligands into discrete complexes. These complexes are linked by N—H⋯S hydrogen bonds into layers. The IR spectrum is in agreement with the presence of a tetrahedral coordination with N-bonding thiocyanate anions and measurements using X-ray powder diffraction indicate that a pure crystalline phase has been obtained. The title compound represents a new isomer of Co(NCS)<sub>2</sub>(C<sub>3</sub>H<sub>6</sub>N<sub>2</sub>S)<sub>2</sub>, which was already reported in the literature in space group <em>P</em>1 [Mautner <em>et al.</em>, (2018<span><span>#</span></span>). <em>Polyhedron</em><strong>154</strong>, 436–442]. In contrast to the title compound, in the triclinic isomer the cobalt cations are octahedrally coordinated and linked into chains by μ-1,3-bridging thiocyanate anions. Solvent-mediated conversion experiments starting from a mixture of both isomers show that the title complex is the thermodynamically stable form at room temperature.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 968-973"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title isomorphous copper(I) coordination complexes, bis(μ-4-methyl-1H-1,2,4-triazole-5-thiolato)bis[chlorido(triphenylphosphane)copper(II)], [Cu2(C3H5N3S)2Cl2(C18H15P)2], and bis(μ-4-methyl-1H-1,2,4-triazole-5-thiolato)bis[bromido(triphenylphosphane)copper(II)], [Cu2(C3H5N3S)2Br2(C18H15P)2], were synthesized from copper(I) halide salts and a mixed-ligand system containing Hmptrz and PPh3 in acetonitrile (Hmptrz = 4-methyl-1H-1,2,4-triazole-5-thione and PPh3 = triphenylphosphine). The asymmetric unit comprises one-half of the dinuclear complex, with each copper(I) center exhibiting a distorted tetrahedral coordination geometry defined by one halide ion, one phosphorus atom from PPh3, and two μ-S bridging from Hmptrz bridging molecules. The two μ-S bridges [Cu—S—Cu ≃ 70.2°] connect pairs of copper(I) atoms to generate a lozenge-shaped, centrosymmetric Cu2S2 core. In the extended structure C—H⋯X (X = Cl or Br) hydrogen bonds link the dimers into a three-dimensional supramolecular architecture. Hirshfeld surface and two-dimensional fingerprint plot analyses were also carried out to investigate and quantify the intermolecular contacts governing the crystal packing.
{"title":"Isomorphous dinuclear copper(I) complexes bridged by 4-methyl-1H-1,2,4-triazole-5-thiolate ligands: chloride and bromide analogues","authors":"Alfandi Ahmad, Sudthana Saowanit, Nararak Leesakul, Pongsaton Amornpitoksuk, Thitirat Temram, Thitima Rujiralai, Saowanit Saithong","doi":"10.1107/S2056989026007516","DOIUrl":"10.1107/S2056989026007516","url":null,"abstract":"<div><div>The title isomorphous copper(I) coordination complexes, bis(μ-4-methyl-1<em>H</em>-1,2,4-triazole-5-thiolato)bis[chlorido(triphenylphosphane)copper(II)], [Cu<sub>2</sub>(C<sub>3</sub>H<sub>5</sub>N<sub>3</sub>S)<sub>2</sub>Cl<sub>2</sub>(C<sub>18</sub>H<sub>15</sub>P)<sub>2</sub>], and bis(μ-4-methyl-1<em>H</em>-1,2,4-triazole-5-thiolato)bis[bromido(triphenylphosphane)copper(II)], [Cu<sub>2</sub>(C<sub>3</sub>H<sub>5</sub>N<sub>3</sub>S)<sub>2</sub>Br<sub>2</sub>(C<sub>18</sub>H<sub>15</sub>P)<sub>2</sub>], were synthesized from copper(I) halide salts and a mixed-ligand system containing Hmptrz and PPh<sub>3</sub> in acetonitrile (Hmptrz = 4-methyl-1<em>H</em>-1,2,4-triazole-5-thione and PPh<sub>3</sub> = triphenylphosphine). The asymmetric unit comprises one-half of the dinuclear complex, with each copper(I) center exhibiting a distorted tetrahedral coordination geometry defined by one halide ion, one phosphorus atom from PPh<sub>3</sub>, and two μ-S bridging from Hmptrz bridging molecules. The two μ-S bridges [Cu—S—Cu ≃ 70.2°] connect pairs of copper(I) atoms to generate a lozenge-shaped, centrosymmetric Cu<sub>2</sub>S<sub>2</sub> core. In the extended structure C—H⋯<em>X</em> (<em>X</em> = Cl or Br) hydrogen bonds link the dimers into a three-dimensional supramolecular architecture. Hirshfeld surface and two-dimensional fingerprint plot analyses were also carried out to investigate and quantify the intermolecular contacts governing the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 992-997"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A new mixed alkali-metal borate, poly[[sodium rubidium [hydroxidoocta-μ-oxidopentaborate] monohydrate], NaRbB5O8(OH)·H2O, has been synthesized via a surfactant-thermal method using H3BO3, Rb2CO3, Na2SiO3·9H2O, ethanediamine and poly(ethylene glycol)-400 as starting materials. It features a layered boron-oxide framework constructed from pentaborate [B5O10(OH)]6− building units. Adjacent single layers are interconnected to form double layers through hydrogen-bonding interactions. Na+, Rb+ cations and H2O molecules are located in the voids of the framework.
{"title":"Synthesis and crystal structure of NaRbB5O8(OH)·H2O","authors":"Xin-Yue Zhang, Hui-Lin Xiao, Xiao-Liang Zhou, Mei-Jun Zou, Jian-Wen Cheng, Yi-Hang Wen","doi":"10.1107/S2056989026007140","DOIUrl":"10.1107/S2056989026007140","url":null,"abstract":"<div><div>A new mixed alkali-metal borate, poly[[sodium rubidium [hydroxidoocta-μ-oxidopentaborate] monohydrate], NaRbB<sub>5</sub>O<sub>8</sub>(OH)·H<sub>2</sub>O, has been synthesized <em>via</em> a surfactant-thermal method using H<sub>3</sub>BO<sub>3</sub>, Rb<sub>2</sub>CO<sub>3</sub>, Na<sub>2</sub>SiO<sub>3</sub>·9H<sub>2</sub>O, ethanediamine and poly(ethylene glycol)-400 as starting materials. It features a layered boron-oxide framework constructed from pentaborate [B<sub>5</sub>O<sub>10</sub>(OH)]<sup>6−</sup> building units. Adjacent single layers are interconnected to form double layers through hydrogen-bonding interactions. Na<sup>+</sup>, Rb<sup>+</sup> cations and H<sub>2</sub>O molecules are located in the voids of the framework.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 942-945"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-08-01Epub Date: 2026-08-12DOI: 10.1107/S205698902600681X
Jonathan Filley, Ethan J. Crace
Two N-alkyl derivatives of 2-methoxy-5-nitroaniline, namely, 2-methoxy-N-(4-methylbenzyl)-5-nitroaniline (C15H16N2O3, orange crystals) and 2-methoxy-5-nitro-N-(triphenylmethyl)aniline ethanol quatersolvate (C26H22N2O3·0.25C2H5OH, yellow crystals), have been prepared and analyzed by single-crystal X-ray diffraction to determine if these compounds display the same face-to-face π-stacking arrangement as observed in the un-alkylated parent compound. The triphenylmethyl derivative crystallizes with 0.25 ethanol molecules, the contribution of which has been modeled with a solvent mask due to a high degree of disorder. The UV-Vis spectra show that the benzyl derivative displays concentration-dependent shifts in the visible portion of the spectrum, shifting to longer wavelengths with higher concentration, which is attributed to aggregation in solution. This behavior is similar to that observed for the parent compound. In contrast, the triphenylmethyl derivative shows an attenuated concentration dependence on visible absorption, which does not display as great a red shift, and therefore represents a lesser tendency for aggregation in solution. The crystal packing for these compounds is distinguishing, with the benzyl derivative π-stacking in a face-to-face manner with dipole moments oriented anti-parallel, while the sterically demanding triphenylmethyl group prevents direct π-stacking for this compound. The packing observed for these compounds supports the hypothesis that an intermolecular charge-transfer process is responsible for the orange color of crystals of the benzyl derivative. It is concluded that sterically undemanding groups attached at the amino group could deliver materials which mimic the color center formation hypothesized for the parent compound. These types of structural changes may have useful applications in the field of organic semiconductors.
{"title":"Crystal structures of 2-methoxy-5-nitroaniline N-alkyl derivatives support color-center creation by a dipole-stacking mechanism","authors":"Jonathan Filley, Ethan J. Crace","doi":"10.1107/S205698902600681X","DOIUrl":"10.1107/S205698902600681X","url":null,"abstract":"<div><div>Two <em>N</em>-alkyl derivatives of 2-methoxy-5-nitroaniline, namely, 2-methoxy-<em>N</em>-(4-methylbenzyl)-5-nitroaniline (C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>, orange crystals) and 2-methoxy-5-nitro-<em>N</em>-(triphenylmethyl)aniline ethanol quatersolvate (C<sub>26</sub>H<sub>22</sub>N<sub>2</sub>O<sub>3</sub>·0.25C<sub>2</sub>H<sub>5</sub>OH, yellow crystals), have been prepared and analyzed by single-crystal X-ray diffraction to determine if these compounds display the same face-to-face π-stacking arrangement as observed in the un-alkylated parent compound. The triphenylmethyl derivative crystallizes with 0.25 ethanol molecules, the contribution of which has been modeled with a solvent mask due to a high degree of disorder. The UV-Vis spectra show that the benzyl derivative displays concentration-dependent shifts in the visible portion of the spectrum, shifting to longer wavelengths with higher concentration, which is attributed to aggregation in solution. This behavior is similar to that observed for the parent compound. In contrast, the triphenylmethyl derivative shows an attenuated concentration dependence on visible absorption, which does not display as great a red shift, and therefore represents a lesser tendency for aggregation in solution. The crystal packing for these compounds is distinguishing, with the benzyl derivative π-stacking in a face-to-face manner with dipole moments oriented anti-parallel, while the sterically demanding triphenylmethyl group prevents direct π-stacking for this compound. The packing observed for these compounds supports the hypothesis that an intermolecular charge-transfer process is responsible for the orange color of crystals of the benzyl derivative. It is concluded that sterically undemanding groups attached at the amino group could deliver materials which mimic the color center formation hypothesized for the parent compound. These types of structural changes may have useful applications in the field of organic semiconductors.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 903-908"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-08-01Epub Date: 2026-08-12DOI: 10.1107/S2056989026007358
Christian Näther
The asymmetric unit of the title compound, [Cu2I2(C6H8N2)]n, consists of six crystallographically independent CuI cations, six unique iodide anions and three independent 2,6-dimethylpyrazine ligands, all of them located in general positions. Three of the six copper cations display trigonal planar coordinations (one 2,6-dimethylpyrazine ligand and two iodide ions), whereas the remaining cations are tetrahedrally coordinated (one 2,6-dimethylpyrazine ligand and three iodide ions). In the extended structure, two different CuI substructures are observed. In one of them, discrete (CuI)4 units are observed, which show a ladder-like arrangement. Two of the cations are threefold, the other two cations are fourfold coordinated and are linked by two μ-1,1 and two μ-1,1,1 bridging iodide anions. In the other substructure (CuI)2 rings built up of one threefold and one fourfold coordinated copper cation as well as one μ-1,1 and one μ-1,1,1 bridging iodide anion are connected into chains. These CuI substructures are linked by bridging 2,6-dimethylpyrazine ligands into layers that lie parallel to the ab plane. The layers are connected by a number of C—H⋯I interactions. Analyzing the CuI substructures in related copper(I) iodide coordination compounds with pyrazine derivatives as neutral ligands revealed that the same ladder-like CuI substructure is observed in all of them, which is completely different from that observed in the title compound.
{"title":"Synthesis and crystal structure of poly[μ-2,6-dimethylpyrazine-μ3-iodido-μ2-iodido-dicopper(I)] with an unusual CuI substructure","authors":"Christian Näther","doi":"10.1107/S2056989026007358","DOIUrl":"10.1107/S2056989026007358","url":null,"abstract":"<div><div>The asymmetric unit of the title compound, [Cu<sub>2</sub>I<sub>2</sub>(C<sub>6</sub>H<sub>8</sub>N<sub>2</sub>)]<sub><em>n</em></sub>, consists of six crystallographically independent Cu<sup>I</sup> cations, six unique iodide anions and three independent 2,6-dimethylpyrazine ligands, all of them located in general positions. Three of the six copper cations display trigonal planar coordinations (one 2,6-dimethylpyrazine ligand and two iodide ions), whereas the remaining cations are tetrahedrally coordinated (one 2,6-dimethylpyrazine ligand and three iodide ions). In the extended structure, two different CuI substructures are observed. In one of them, discrete (CuI)<sub>4</sub> units are observed, which show a ladder-like arrangement. Two of the cations are threefold, the other two cations are fourfold coordinated and are linked by two μ-1,1 and two μ-1,1,1 bridging iodide anions. In the other substructure (CuI)<sub>2</sub> rings built up of one threefold and one fourfold coordinated copper cation as well as one μ-1,1 and one μ-1,1,1 bridging iodide anion are connected into chains. These CuI substructures are linked by bridging 2,6-dimethylpyrazine ligands into layers that lie parallel to the <em>ab</em> plane. The layers are connected by a number of C—H⋯I interactions. Analyzing the CuI substructures in related copper(I) iodide coordination compounds with pyrazine derivatives as neutral ligands revealed that the same ladder-like CuI substructure is observed in all of them, which is completely different from that observed in the title compound.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 957-962"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-08-01Epub Date: 2026-08-12DOI: 10.1107/S205698902600736X
Christian Näther
The title compound, [CdBr2(C6H8N2)]n, was prepared by the reaction of cadmium bromide with 2,3-dimethylpyrazine in acetonitrile. Powder X-ray diffraction (PXRD) indicated that a pure phase had been obtained. The asymmetric unit consists of one Cd cation located on a center of inversion, one 2,3-dimethylpyrazine ligand situated on a twofold rotation axis and one bromide anion in a general position. In the extended structure, the cadmium cation is octahedrally coordinated by four bridging bromide anions and two bridging 2,3-dimethylpyrazine coligands. The cations are linked via common bromide-ion edges into [010] chains that are further connected into (100) layers by the bridging 2,3-dimethylpyrazine coligands. Measurements using thermogravimetry and differential thermoanalysis reveal that the compound decomposes in two separate steps in which a more 2,3-dimethylpyrazine-deficient compound is formed, which according to PXRD measurements is crystalline.
{"title":"Syntheses, crystal structure and thermal behavior of poly[di-μ-bromido-μ-2,3-dimethylpyrazine-κ2N1:N4-cadmium(II)]","authors":"Christian Näther","doi":"10.1107/S205698902600736X","DOIUrl":"10.1107/S205698902600736X","url":null,"abstract":"<div><div>The title compound, [CdBr<sub>2</sub>(C<sub>6</sub>H<sub>8</sub>N<sub>2</sub>)]<sub><em>n</em></sub>, was prepared by the reaction of cadmium bromide with 2,3-dimethylpyrazine in acetonitrile. Powder X-ray diffraction (PXRD) indicated that a pure phase had been obtained. The asymmetric unit consists of one Cd cation located on a center of inversion, one 2,3-dimethylpyrazine ligand situated on a twofold rotation axis and one bromide anion in a general position. In the extended structure, the cadmium cation is octahedrally coordinated by four bridging bromide anions and two bridging 2,3-dimethylpyrazine coligands. The cations are linked <em>via</em> common bromide-ion edges into [010] chains that are further connected into (100) layers by the bridging 2,3-dimethylpyrazine coligands. Measurements using thermogravimetry and differential thermoanalysis reveal that the compound decomposes in two separate steps in which a more 2,3-dimethylpyrazine-deficient compound is formed, which according to PXRD measurements is crystalline.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 963-967"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-08-01Epub Date: 2026-08-12DOI: 10.1107/S2056989026007607
Zoe Y. Marr, Justine Wong, S. Chantal E. Stieber
A crystallography educational outreach activity was developed and implemented in the US kindergarten level (K) (5–6 years old), which included writing and illustrating a new children’s book about crystallography titled, X-ray Crystallography Adventures! Cat & Elephant’s Sugar Crystal Mystery. The outreach activity included four rotating centers that encompassed hands-on crystallization experiments, observing crystals under microscopes, learning about the crystallography process through coloring, and connecting crystallography to life through reading. Detailed descriptions of the centers and overall activity should enable the ready adoption of this model by others for encouraging young children to engage with and learn about crystallography. >
{"title":"A model for crystallography engagement with children in early elementary school with activities and book development","authors":"Zoe Y. Marr, Justine Wong, S. Chantal E. Stieber","doi":"10.1107/S2056989026007607","DOIUrl":"10.1107/S2056989026007607","url":null,"abstract":"<div><div>A crystallography educational outreach activity was developed and implemented in the US kindergarten level (K) (5–6 years old), which included writing and illustrating a new children’s book about crystallography titled, <em>X-ray Crystallography Adventures! Cat & Elephant’s Sugar Crystal Mystery</em>. The outreach activity included four rotating centers that encompassed hands-on crystallization experiments, observing crystals under microscopes, learning about the crystallography process through coloring, and connecting crystallography to life through reading. Detailed descriptions of the centers and overall activity should enable the ready adoption of this model by others for encouraging young children to engage with and learn about crystallography. ></div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 998-1003"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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