The complete mol-ecule of the title hydrazine carbodi-thio-ate derivative, C(32)H(30)N(4)O(2)S(4), is generated by a crystallographic twofold axis that bis-ects the di-sulfide bond. The mol-ecule is twisted about this bond with the C-S-S-C torsion angle of 90.70â (8)° indicating an orthogonal relationship between the symmetry-related halves of the mol-ecule. The conformation about the imine bond [1.282â (2)â à ] is E and there is limited delocalization of Ï-electron density over the CN(2)C residue as there is a twist about the N-N bond [C-N-N-C torsion angle = -166.57â (15)°]. An intra-molecular hydroxyl-O-Hâ¯N(imine) hydrogen bond closes an S(6) loop. In the crystal, methyl-ene-C-Hâ¯Ï(tol-yl) contacts assemble mol-ecules into a supra-molecular layer propagating in the ab plane: the layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of Hâ¯H contacts, which contribute 46.7% of all contacts followed by Hâ¯C/Câ¯H contacts [25.5%] reflecting, in part, the C-Hâ¯Ï(tol-yl) contacts. The calculation of the inter-action energies confirm the importance of the dispersion term and the influence of the stabilizing Hâ¯H contacts in the inter-layer region.
2-[(1E)-[(Z)-2-({[(1Z)-[(E)-2-[(2-Hy-droxy-phen-yl)methyl-idene]hydrazin-1-yl-idene]({[(4-methyl-phen-yl)meth-yl]sulfan-yl})meth-yl]disulfan-yl}({[(4-methyl-phen-yl)meth-yl]sulfan-yl})methyl-idene)hydrazin-1-yl-idene]meth-yl]phenol: crystal structure, Hirshfeld surface analysis and computational study.
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作者:Paulus Georgiana, Kwong Huey Chong, Crouse Karen A, Tiekink Edward R T
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2020 | 起止号: | 2020 Jul 10; 76(Pt 8):1245-1250 |
| doi: | 10.1107/S2056989020008762 | ||
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