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

Ali Ben-YahiaYouness El BakriChin-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