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1,2-Bis(1H-tetra-zol-5-yl)benzene dihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(8)H(6)N(8)·2H(2)O, contains one half-mol-ecule, with the benzene ring on a centre of symmetry, and two uncoordinated water mol-ecules. The benzene ring is oriented at a dihedral angle of 34.43?(12)° with respect to the tetra-zole ring. Strong O-H?N hydrogen bonds link the water mol-ecules to the N atoms of the tetra-zole ring. In the crystal structure, strong inter-molecular O-H?O and O-H?N hydrogen bonds link the mol-ecules into a network. One of the water H atoms is disordered over two positions and was refined with occupancies of 0.50.

SUBMITTER: Xu HJ

PROVIDER: S-EPMC2969647 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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1,2-Bis(1H-tetra-zol-5-yl)benzene dihydrate.

Xu Hai-Jun HJ Pan Yi-Jie YJ Cui Li-Jing LJ

Acta crystallographica. Section E, Structure reports online 20090520 Pt 6

The asymmetric unit of the title compound, C(8)H(6)N(8)·2H(2)O, contains one half-mol-ecule, with the benzene ring on a centre of symmetry, and two uncoordinated water mol-ecules. The benzene ring is oriented at a dihedral angle of 34.43 (12)° with respect to the tetra-zole ring. Strong O-H⋯N hydrogen bonds link the water mol-ecules to the N atoms of the tetra-zole ring. In the crystal structure, strong inter-molecular O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules into a network. One of the ...[more]

PMID: 21583185

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