Zhu Ai-Xin, Chen Xiu-Li, Li Zhen, Du Yuan-Chao, Wang Hong-Can
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1255. doi: 10.1107/S1600536811015133. Epub 2011 Apr 29.
In the title compound, C(12)H(12)N(6)·4H(2)O, the two triazole rings adopt a cis configuration with a crystallographic twofold axis passing through the central benzene group. The benzene and triazole rings are almost coplanar with a dihedral angle of 5.5 (1)°. In the crystal, water mol-ecules are joined together by OW-H⋯OW hydrogen bonds to form a one-dimensional zigzag chain. These water chains are further connected to the organic mol-ecule, forming a three-dimensional network by inter-molecular OW-H⋯N and N-H⋯OW hydrogen bonds. Moreover, π-π stacking inter-actions between triazole rings [centroid-centroid distances = 3.667 (1)-3.731 (1) Å] are observed. One of the water mol-ecules shows one of the H atoms to be disordered over two positions.
在标题化合物C₁₂H₁₂N₆·4H₂O中，两个三唑环呈顺式构型，有一个晶体学二重轴穿过中心苯环。苯环和三唑环几乎共面，二面角为5.5 (1)°。在晶体中，水分子通过O—H⋯O氢键连接在一起形成一维锯齿链。这些水链进一步与有机分子相连，通过分子间的O—H⋯N和N—H⋯O氢键形成三维网络。此外，还观察到三唑环之间的π - π堆积相互作用[质心 - 质心距离 = 3.667 (1) - 3.731 (1) Å]。其中一个水分子的一个H原子在两个位置上无序分布。
