Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl-phen-yl)-6-nitro-1H-indazole.

Ali Ben-YahiaYouness El Bakri Chin-Hung LaiEl Mokhtar EssassiJoel T Mague

Published in: Acta crystallographica. Section E, Crystallographic communications (2018)

The asymmetric unit of the title compound, C14H11N3O3, consists of two independent mol-ecules having very similar conformations in which the indazole moieties are planar. The independent mol-ecules are distinguished by small differences in the rotational orientations of the nitro groups. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds form zigzag chains along the b-axis direction. Additional C-H⋯O hydrogen bonds link the chains into layers parallel to (10). These are connected by slipped π-stacking and C-H⋯π(ring) inter-actions.

Keyphrases

crystal structure
density functional theory
molecular dynamics
molecular dynamics simulations
solid state
visible light
solar cells
monte carlo