Crystal structure and Hirshfeld surface analysis of 2-amino-5-bromo-1,3,4-triazol-3-ium chloride monohydrate
Acta Crystallographica Section E: Crystallographic Communications, vol.82, pp.525-529, 2026 (ESCI, Scopus)
- Publication Type: Article / Article
- Volume: 82
- Publication Date: 2026
- Doi Number: 10.1107/s2056989026004378
- Journal Name: Acta Crystallographica Section E: Crystallographic Communications
- Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
- Page Numbers: pp.525-529
- Keywords: crystal structure, Hirshfeld surface analysis, hydrogen bonds, van der Waals interactions
- Erciyes University Affiliated: Yes
Abstract
In the title salt, C2H3BrN3S+·Cl- ·H2O, the cation C2H3BrN3S+ cation, the Cl-anion and the water molecule are linked by N-H· · ·Cl, N-H· · ·O and O-H· · ·Cl hydrogen bonds, forming molecular layers parallel to the (002) plane. The crystal packing is further reinforced by van der Waals interactions between these layers but C-H· · ·π and π-π interactions are not observed. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to study the intermolecular interactions.