Research on Chemical Intermediates

, Volume 42, Issue 4, pp 3157–3168 | Cite as

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

  • Wei Wang
  • Yang Ling
  • Li-Jing Yang
  • Qing-Ling Liu
  • Yang-Hui Luo
  • Bai-Wang Sun


Single crystals of compound L (C9H7N5): 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.


4-(2-Benzimidazole)-1,2,4-triazole Hydrate Crystal structure Hirshfeld surface 



We are very grateful for the financial support from the National Natural Science Foundation of China (Nos. 21241009, 21371031), and the Technological Program Foundation of Jiangsu Province (No. BY2012193).

Supplementary material

11164_2015_2203_MOESM1_ESM.doc (64 kb)
Supplementary material 1 (DOC 64 kb)


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Copyright information

© Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  • Wei Wang
    • 1
  • Yang Ling
    • 1
  • Li-Jing Yang
    • 1
  • Qing-Ling Liu
    • 1
  • Yang-Hui Luo
    • 1
  • Bai-Wang Sun
    • 1
  1. 1.School of Chemistry and Chemical EngineeringSoutheast UniversityNanjingPeople’s Republic of China

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