Academic Journal
2-[(1E)-[(Z)-2-({[(1Z)-[(E)-2-[(2-Hydroxyphenyl)methylidene]hydrazin-1-ylidene]({[(4-methylphenyl)methyl]sulfanyl})methyl]disulfanyl}({[(4-methylphenyl)methyl]sulfanyl})methylidene)hydrazin-1-ylidene]methyl]phenol: crystal structure, Hirshfeld surface analysis and computational study
| العنوان: | 2-[(1E)-[(Z)-2-({[(1Z)-[(E)-2-[(2-Hydroxyphenyl)methylidene]hydrazin-1-ylidene]({[(4-methylphenyl)methyl]sulfanyl})methyl]disulfanyl}({[(4-methylphenyl)methyl]sulfanyl})methylidene)hydrazin-1-ylidene]methyl]phenol: crystal structure, Hirshfeld surface analysis and computational study |
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| المؤلفون: | Paulus, G., Kwong, Huey Chong *, Crouse, Karen A., Tiekink, Edward R. T. * |
| بيانات النشر: | International Union of Crystallography |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | QD Chemistry |
| الوصف: | The complete molecule of the title hydrazine carbodithioate derivative, C32H30N4O2S4, is generated by a crystallographic twofold axis that bisects the disulfide bond. The molecule is twisted about this bond with the C—S—S—C torsion angle of 90.70 (8)⁰ indicating an orthogonal relationship between the symmetry-related halves of the molecule. The conformation about the imine bond [1.282 (2) A ˚ ] isE and there is limited delocalization of π-electron density over the CN2C residue as there is a twist about the N—N bond [C—N—N—C torsion angle = -166.57 (15)⁰]. An intramolecular hydroxyl-O—H.N(imine) hydrogen bond closes an S(6) loop. In the crystal, methylene-C—H.π(tolyl) contacts assemble molecules into a supramolecular layer propagating in the ab plane: the layers stack without directional interactions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of H.H contacts, which contribute 46.7% of all contacts followed by H.C/C.H contacts [25.5%] reflecting, in part, the C—H.π(tolyl) contacts. The calculation of the interaction energies confirm the importance of the dispersion term and the influence of the stabilizing H.H contacts in the inter-layer region. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | text |
| اللغة: | English |
| Relation: | http://eprints.sunway.edu.my/1328/1/Tiekink%20Acta%20Cryst%202020%20E76%201245.pdf; Paulus, G. and Kwong, Huey Chong * and Crouse, Karen A. and Tiekink, Edward R. T. * (2020) 2-[(1E)-[(Z)-2-({[(1Z)-[(E)-2-[(2-Hydroxyphenyl)methylidene]hydrazin-1-ylidene]({[(4-methylphenyl)methyl]sulfanyl})methyl]disulfanyl}({[(4-methylphenyl)methyl]sulfanyl})methylidene)hydrazin-1-ylidene]methyl]phenol: crystal structure, Hirshfeld surface analysis and computational study. Acta Crystallographica Section E Crystallographic Communications, 76 (8). pp. 1245-1250. ISSN 2056-9890 (In Press) |
| DOI: | 10.1107/S2056989020008762 |
| الاتاحة: | http://eprints.sunway.edu.my/1328/ http://eprints.sunway.edu.my/1328/1/Tiekink%20Acta%20Cryst%202020%20E76%201245.pdf https://doi.org/10.1107/S2056989020008762 |
| Rights: | cc_by_nc_4 |
| رقم الانضمام: | edsbas.2FCF657B |
| قاعدة البيانات: | BASE |
| DOI: | 10.1107/S2056989020008762 |
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