Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitro-benzo[c][1,2,5]selena-diazole

4-硝基苯并[c][1,2,5]硒二唑的晶体结构、Hirshfeld表面分析和晶体空隙

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Abstract

The title mol-ecule, C(6)H(3)N(3)O(2)Se, is almost planar. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into a network structure, enclosing R (2) (2)(7) and R (3) (3)(8) ring motifs, parallel to the bc plane. There are π-π inter-actions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (19.6%), H⋯N/N⋯H (11.0%), H⋯Se/Se⋯H (8.5%), O⋯Se/Se⋯O (8.2%), H⋯H (7.4%), C⋯N/N⋯C (7.3%) and N⋯Se/Se⋯N (7.2%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 25.60 Å(3) and 3.73%, showing that there is no large cavity in the crystal.

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