Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1H-pyrazol-4-yl)-1H-tetra-zole

5-(3-硝基-1H-吡唑-4-基)-1H-四唑的晶体结构和Hirshfeld表面分析

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Abstract

5-(3-Nitro-1H-pyrazol-4-yl)tetra-zole, C(4)H(3)N(7)O(2), was synthesized from cyano-pyrazole via the Huisgen reaction. The asymmetric unit contains two mol-ecules, each displaying notable torsion between the pyrazole and tetra-zole systems. N-H⋯N hydrogen bonds and π-stacking inter-actions create a double-wide mol-ecular chain, while further N-H⋯N and weaker C-H⋯N inter-actions stitch these chains into a supra-molecular hydrogen-bonded framework. From a Hirshfeld surface analysis, the closest contacts between mol-ecules are through the N-H⋯N inter-actions between the tetra-zole and pyrazole rings with N⋯H/H⋯N making up the largest contributing contacts in the fingerprint plot.

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