Crystal structure and Hirshfeld surface analyses, interaction energy calculations and energy frameworks of 2-(anthracen-10-yl)-1H-benzo[d]-imidazole
Acta Crystallographica Section E: Crystallographic Communications, vol.82, pp.187-190, 2026 (ESCI, Scopus)
- Publication Type: Article / Article
- Volume: 82
- Publication Date: 2026
- Doi Number: 10.1107/s2056989025011594
- Journal Name: Acta Crystallographica Section E: Crystallographic Communications
- Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
- Page Numbers: pp.187-190
- Keywords: 2-(anthracen-10-yl)-1H-benzo[d] imidazole, crystal structure, Hirshfeld surface, hydrogen bond, π-stacking
- Hacettepe University Affiliated: Yes
Abstract
The benzimidazole and anthracene moieties in the title compound, C21H14N2, 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.