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1,4-Bis(5-methyl-1H-1,2,4-triazol-3-yl)benzene tetra-hydrate.

ABSTRACT: In the title compound, C(12)H(12)N(6)·4H(2)O, 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 mol-ecules 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 mol-ecule, forming a three-dimensional network by inter-molecular OW-H?N and N-H?OW hydrogen bonds. Moreover, ?-? stacking inter-actions between triazole rings [centroid-centroid distances = 3.667?(1)-3.731?(1)?Å] are observed. One of the water mol-ecules shows one of the H atoms to be disordered over two positions.

SUBMITTER: Zhu AX

PROVIDER: S-EPMC3089122 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

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1,4-Bis(5-methyl-1H-1,2,4-triazol-3-yl)benzene tetra-hydrate.

Zhu Ai-Xin AX Chen Xiu-Li XL Li Zhen Z Du Yuan-Chao YC Wang Hong-Can HC

Acta crystallographica. Section E, Structure reports online 20110429 Pt 5

In the title compound, C(12)H(12)N(6)·4H(2)O, 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 mol-ecules 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 mol-ecule, forming a three-dimensional network by inter-molecula ...[more]

PMID: 21754545

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