Zhang Yan-Hua, Tian Da-Min
Department of Chemistry and Chemical Engineering, Henan University of Urban Construction, Pingdingshan, Henan, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1537. doi: 10.1107/S1600536811019647. Epub 2011 May 28.
In the title compound, C(10)H(8)N(6)·2H(2)O, the central aromatic ring makes dihedral angles of 23.59 (15) and 16.99 (16)° with the terminal imidazole and tetra-zole rings, respectively, which are themselves almost coplanar [dihedral angle = 6.61 (18)°]. Two H atoms of the two water mol-ecules are half occupied. In the crystal packing, weak inter-molecular O-H⋯N, O-H⋯O and N-H⋯N hydrogen bonds and π-π stacking inter-actions [centroid-centroid distances of 3.73 (4) Å between benzene rings and 3.66 (3) Å between imidazole and tetra-zole rings] are observed.
在标题化合物C₁₀H₈N₆·2H₂O中，中心芳环与末端咪唑环和四唑环的二面角分别为23.59 (15)°和16.99 (16)°，而这两个环本身几乎共面[二面角 = 6.61 (18)°]。两个水分子中的两个H原子为半占据状态。在晶体堆积中，观察到弱的分子间O—H⋯N、O—H⋯O和N—H⋯N氢键以及π–π堆积相互作用[苯环之间的质心–质心距离为3.73 (4) Å，咪唑环与四唑环之间的质心–质心距离为3.66 (3) Å]。
