Crystal structure and Hirshfeld surface analyses, interaction energy calculations and energy frameworks of 2-(anthracen-10-yl)-1 H -benzo[ d ]imidazole
Abstract
The benzimidazole and anthracene moieties in the title compound, C 21 H 14 N 2 , are oriented at a dihedral angle of 46.00 (2)°. In the crystal, N—H...N hydrogen bonds link the molecules into infinite chains along the b -axis direction. In addition, C—H...π interactions contribute to the consolidation of the packing. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...H (47.2%) and H.../C...H (39.4%) interactions. An energy-framework calculation indicates that the electrostatic and dispersion energies are the most important contributors to the packing.
Fields of Study & Subjects
Crystal structures of chemical compounds
Crystallography and molecular interactions
Nonlinear Optical Materials Research
Publication details
- Journal / source
- Acta Crystallographica Section E Crystallographic Communications
- Volume
- 82
- Issue
- 2
- Pages
- 187–190
- Publication date
- 20 January 2026
- Language
- EN