Crystal structure and Hirshfeld surface analyses, interaction energy calculations and energy frameworks of 2-(anthracen-10-yl)-1H-benzo[d]-imidazole

Eltayeb, Naser; Almehmadi, Yaseen; Hökelek, TUNCER; Lasri, Jamal; McKay, Aidan

doi:10.1107/s2056989025011594

Crystal structure and Hirshfeld surface analyses, interaction energy calculations and energy frameworks of 2-(anthracen-10-yl)-1H-benzo[d]-imidazole

Eltayeb N. E., Almehmadi Y. A., Hökelek T., Lasri J., McKay A. P.

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.