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2012•Acta Crystallographica Section E Structure Reports OnlineOpen access

1,4-Bis(4H-1,2,4-triazol-4-yl)benzene dihydrate

Xiu‐Guang Wang, Jianhui Li, Bin Ding, Guixiang Du

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Abstract

The asymmetric unit of the title compound, C(10)H(8)N(6)·2H(2)O, comprises half the organic species, the mol-ecule being completed by inversion symmetry, and one water mol-ecule. The dihedral angle between the 1,2,4-triazole ring and the central benzene ring is 32.2 (2)°. The water mol-ecules form O-H⋯N hydrogen bonds with N-atom acceptors of the triazole rings. C-H⋯N hydrogen bonds are also observed, giving a three-dimensional framework.

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What this paper is about

The asymmetric unit of the title compound, C(10)H(8)N(6)·2H(2)O, comprises half the organic species, the mol-ecule being completed by inversion symmetry, and one water mol-ecule. The dihedral angle between the 1,2,4-triazole ring and the central benzene ring is 32.2 (2)°. The water mol-ecules form O-H⋯N hydrogen bonds with N-atom acceptors of the triazole rings. C-H⋯N hydrogen bonds are also observed, giving a three-dimensional framework.

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Available abstract

The asymmetric unit of the title compound, C(10)H(8)N(6)·2H(2)O, comprises half the organic species, the mol-ecule being completed by inversion symmetry, and one water mol-ecule. The dihedral angle between the 1,2,4-triazole ring and the central benzene ring is 32.2 (2)°. The water mol-ecules form O-H⋯N hydrogen bonds with N-atom acceptors of the triazole rings. C-H⋯N hydrogen bonds are also observed, giving a three-dimensional framework.

Key concepts: Dihedral angle, Benzene, Ring (chemistry), Triazole, Molecule, Hydrogen bond, Chemistry, Crystallography

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