1. Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis.
- Author
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Wang, Wei, Ling, Yang, Yang, Li-Jing, Liu, Qing-Ling, Luo, Yang-Hui, and Sun, Bai-Wang
- Subjects
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TRIAZOLES , *SINGLE crystals , *BENZIMIDAZOLES , *HYDRATES , *CRYSTAL structure , *SURFACE analysis - Abstract
Single crystals of compound L (CHN): 4-(2-benzimidazole)-1,2,4-triazole and its hydrate were obtained via slow evaporation. The structures of the crystals were characterized by IR, TGA/DSC and X-ray diffraction analysis. Molecules in crystal 1 are linked by a combination of N-H···N and C-H···N hydrogen bonds into 2D layers, and further stacked into a 3D structure by π··· π stacking interactions. Compared to crystal 1, the water molecules play a key role in the construction of the crystal structure of hydrate 2. The 2D layers were formed via O-H···N, O-H···O, N-H···N hydrogen bonds, and further stacked by O-H···O hydrogen bonds and π··· π stacking interactions in crystal 2. A detailed analysis of the intermolecular interactions and crystal packing via Hirshfeld surface analysis and fingerprint plots reveals that the structures are stabilized mainly by N···H/H···N, C···H/H···C hydrogen bonds, H···H weak interactions and π··· π stacking interactions. [ABSTRACT FROM AUTHOR]
- Published
- 2016
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