Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis

作者: Wei Wang , Yang Ling , Li-Jing Yang , Qing-Ling Liu , Yang-Hui Luo

DOI: 10.1007/S11164-015-2203-2

关键词:

摘要: Single crystals of compound L (C9H7N5): 4-(2-benzimidazole)-1,2,4-triazole and its hydrate were obtained via slow evaporation. The structures the characterized by IR, TGA/DSC X-ray diffraction analysis. Molecules in crystal 1 are linked a combination N–H···N C–H···N hydrogen bonds into 2D layers, further stacked 3D structure π···π stacking interactions. Compared to 1, water molecules play key role construction 2. layers formed O–H···N, O–H···O, bonds, O–H···O interactions A detailed analysis intermolecular packing Hirshfeld surface fingerprint plots reveals that stabilized mainly N···H/H···N, C···H/H···C H···H weak

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