Namig G. Shikhaliyev , Jonathan Cisterna , Ayten M. Gajar , Ayten A. Niyazova , Ali N. Khalilov , Victor N. Khrustalev , Alebel N. Belay , Abel M. Maharramov
{"title":"(E)-1-{2,2-二溴-1-[4-(叔丁基)苯基]乙烯基}-2-(3,4-二甲基苯基)重氮的晶体结构和Hirshfeld表面分析。","authors":"Namig G. Shikhaliyev , Jonathan Cisterna , Ayten M. Gajar , Ayten A. Niyazova , Ali N. Khalilov , Victor N. Khrustalev , Alebel N. Belay , Abel M. Maharramov","doi":"10.1107/S2056989025005390","DOIUrl":null,"url":null,"abstract":"<div><div>The title azo compound crystallizes in the triclinic space group <em>P</em>1 with two independent molecules in the asymmetric unit. Hirshfeld surface analysis and energy framework calculations revealed key non-covalent interactions such as C—H⋯π, C—H⋯Br, π–π stacking, and halogen bonding, which consolidate the crystal structure.</div></div><div><div>The title azo compound, C<sub>20</sub>H<sub>22</sub>Br<sub>2</sub>N<sub>2</sub>, crystallizes in the triclinic space group <em>P</em>1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using spectroscopic and crystallographic techniques, confirming the expected configuration and electronic environment. Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯π, C—H⋯Br, π–π stacking, and halogen bonding, which consolidate the crystal structure. The study provides valuable insights into the structural features and intermolecular interactions of this brominated azo compound, which may have potential applications in optoelectronic materials, dyes, and molecular switches.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 8","pages":"Pages 662-666"},"PeriodicalIF":0.6000,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal structure and Hirshfeld surface analysis of (E)-1-{2,2-dibromo-1-[4-(tert-butyl)phenyl]ethenyl}-2-(3,4-dimethylphenyl)diazene\",\"authors\":\"Namig G. Shikhaliyev , Jonathan Cisterna , Ayten M. Gajar , Ayten A. Niyazova , Ali N. Khalilov , Victor N. Khrustalev , Alebel N. Belay , Abel M. Maharramov\",\"doi\":\"10.1107/S2056989025005390\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The title azo compound crystallizes in the triclinic space group <em>P</em>1 with two independent molecules in the asymmetric unit. Hirshfeld surface analysis and energy framework calculations revealed key non-covalent interactions such as C—H⋯π, C—H⋯Br, π–π stacking, and halogen bonding, which consolidate the crystal structure.</div></div><div><div>The title azo compound, C<sub>20</sub>H<sub>22</sub>Br<sub>2</sub>N<sub>2</sub>, crystallizes in the triclinic space group <em>P</em>1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using spectroscopic and crystallographic techniques, confirming the expected configuration and electronic environment. Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯π, C—H⋯Br, π–π stacking, and halogen bonding, which consolidate the crystal structure. The study provides valuable insights into the structural features and intermolecular interactions of this brominated azo compound, which may have potential applications in optoelectronic materials, dyes, and molecular switches.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 8\",\"pages\":\"Pages 662-666\"},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2025-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S205698902500132X\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S205698902500132X","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Crystal structure and Hirshfeld surface analysis of (E)-1-{2,2-dibromo-1-[4-(tert-butyl)phenyl]ethenyl}-2-(3,4-dimethylphenyl)diazene
The title azo compound crystallizes in the triclinic space group P1 with two independent molecules in the asymmetric unit. Hirshfeld surface analysis and energy framework calculations revealed key non-covalent interactions such as C—H⋯π, C—H⋯Br, π–π stacking, and halogen bonding, which consolidate the crystal structure.
The title azo compound, C20H22Br2N2, crystallizes in the triclinic space group P1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using spectroscopic and crystallographic techniques, confirming the expected configuration and electronic environment. Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯π, C—H⋯Br, π–π stacking, and halogen bonding, which consolidate the crystal structure. The study provides valuable insights into the structural features and intermolecular interactions of this brominated azo compound, which may have potential applications in optoelectronic materials, dyes, and molecular switches.
期刊介绍:
Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.