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Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate.

ABSTRACT: The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45?(8) and 84.76?(8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546?(5) and 2.620?(4)?Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H?O inter-actions, with C?O distances in the range 3.147?(5)-3.483?(5)?Å, are found in the crystal structure.

SUBMITTER: Qin YQ

PROVIDER: S-EPMC4257456 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

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Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate.

Qin Yong-Qi YQ Xue Jin-Hui JH Qiao Yuan-Biao YB Zhang Zi-Feng ZF

Acta crystallographica. Section E, Structure reports online 20141126 Pt 12

The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atom ...[more]

PMID: 25553052

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