1,4-Bis(5-methyl-1H-1,2,4-triazol-3-yl)benzene tetrahydrate

In the title compound, C12H12N6·4H2O, the two triazole rings adopt a cis configuration with a crystallographic twofold axis passing through the central benzene group. The benzene and triazole rings are almost coplanar with a dihedral angle of 5.5 (1)°. In the...

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Bibliographic Details
Main Authors: Ai-Xin Zhu, Xiu-Li Chen, Zhen Li, Yuan-Chao Du, Hong-Can Wang
Format: Article
Language:English
Published: International Union of Crystallography 2011-05-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536811015133
Description
Summary:In the title compound, C12H12N6·4H2O, the two triazole rings adopt a cis configuration with a crystallographic twofold axis passing through the central benzene group. The benzene and triazole rings are almost coplanar with a dihedral angle of 5.5 (1)°. In the crystal, water molecules are joined together by OW—H...OW hydrogen bonds to form a one-dimensional zigzag chain. These water chains are further connected to the organic molecule, forming a three-dimensional network by intermolecular OW—H...N and N—H...OW hydrogen bonds. Moreover, π–π stacking interactions between triazole rings [centroid–centroid distances = 3.667 (1)–3.731 (1) Å] are observed. One of the water molecules shows one of the H atoms to be disordered over two positions.
ISSN:1600-5368