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
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 90.70†(8)° indicating an orthogonal relationship between the symmetry-related halves of the mol-ecule. The conformation about the imine bond [1.282†(2)†à ] is E and there is limited delocalization of π-electron density over the CN(2)C residue as there is a twist about the N-N bond [C-N-N-C torsion angle = -166.57†(15)°]. An intra-molecular hydroxyl-O-H⋯N(imine) hydrogen bond closes an S(6) loop. In the crystal, methyl-ene-C-H⋯π(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 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(tol-yl) contacts. The calculation of the inter-action energies confirm the importance of the dispersion term and the influence of the stabilizing H⋯H contacts in the inter-layer region.

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