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Bis(5-phenyl-1H-1,2,4-triazol-3-yl) disulfide dihydrate.

ABSTRACT: A crystallographic twofold axis passing through the centre of the disulfide linkage in the title compound, C(16)H(12)N(6)S(2)·2H(2)O, results in one-half of the mol-ecule and one uncoordinated water mol-ecule described in the asymmetric unit. In the mol-ecule, the mean planes of the benzene and triazole rings are close to being coplanar and are separated by a dihedral angle of 2.08?(15)°. The triazole rings are twisted by a dihedral angle of 37.67?(6)° from the disulfide linkage. The crystal packing is stabilized by inter-molecular N-H?O and O-H?N hydrogen bonds with the water mol-ecules, forming a three-dimensional supra-molecular network.

SUBMITTER: Zhu AX

PROVIDER: S-EPMC3089328 | biostudies-other | 2011 May

REPOSITORIES: biostudies-other

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Bis(5-phenyl-1H-1,2,4-triazol-3-yl) disulfide dihydrate.

Zhu Ai-Xin AX Liu Jun-Na JN Li Zhen Z Wang Hong-Can HC Du Yuan-Chao YC

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

A crystallographic twofold axis passing through the centre of the disulfide linkage in the title compound, C(16)H(12)N(6)S(2)·2H(2)O, results in one-half of the mol-ecule and one uncoordinated water mol-ecule described in the asymmetric unit. In the mol-ecule, the mean planes of the benzene and triazole rings are close to being coplanar and are separated by a dihedral angle of 2.08 (15)°. The triazole rings are twisted by a dihedral angle of 37.67 (6)° from the disulfide linkage. The crystal pac ...[more]

PMID: 21754507

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