Paulus Georgiana, Kwong Huey Chong, Crouse Karen A, Tiekink Edward R T
Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, UPM, Serdang 43400, Malaysia.
Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia.
Acta Crystallogr E Crystallogr Commun. 2020 Jul 10;76(Pt 8):1245-1250. doi: 10.1107/S2056989020008762. eCollection 2020 Aug 1.
The complete mol-ecule of the title hydrazine carbodi-thio-ate derivative, CHNOS, 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) Å] is and there is limited delocalization of π-electron density over the CNC 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 (6) loop. In the crystal, methyl-ene-C-H⋯π(tol-yl) contacts assemble mol-ecules into a supra-molecular layer propagating in the 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.
标题为碳二硫代肼衍生物（CHNOS）的完整分子由一个平分二硫键的晶体学二重轴生成。分子围绕该键扭曲，C-S-S-C扭转角为90.70 (8)°，表明分子对称相关的两半之间呈正交关系。亚胺键[1.282 (2) Å]的构象为 ，并且由于围绕N-N键存在扭转[C-N-N-C扭转角 = -166.57 (15)°]，π电子密度在CNC残基上的离域有限。分子内羟基-O-H⋯N(亚胺)氢键形成一个(6)环。在晶体中，亚甲基-C-H⋯π(甲苯基)接触将分子组装成在 平面传播的超分子层：这些层堆叠，它们之间没有定向相互作用。对计算得到的 Hirshfeld 表面的分析证实了H⋯H接触的重要性，其占所有接触的46.7%，其次是H⋯C/C⋯H接触[25.5%]，这部分反映了C-H⋯π(甲苯基)接触。相互作用能的计算证实了色散项的重要性以及层间区域中稳定的H⋯H接触的影响。
