Liu Ping-Xian, Li Zhi-An, Chen Dao-Yong
Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 23;66(Pt 11):o2900. doi: 10.1107/S1600536810041310.
During the crystallization of the title compound, 4C(3)H(5)N(2) (+)·C(4)H(12)N(2) (+)·2C(9)H(3)O(6) (3-)·2H(2)O, the acidic protons were transferred to the imidazole and piperazine N atoms, forming the final 4:1:2:2 hydrated mixed salt. The mean planes of the three carboxyl-ate groups in the anion are twisted with respect to the the central benzene ring, making dihedral angles of 13.5 (1), 14.5 (1) and 16.9 (1)°. In the crystal, the component ions are linked into a three-dimensional network by a combination of inter-molecular N-H⋯O, O-H⋯O and weak C-H⋯O hydrogen bonds. Further stabilization is provided by π-π stacking inter-actions with centroid-centroid distances of 3.393 (2) Å and weak C=O⋯π inter-actions [O-centroid = 3.363 (2) Å].
在标题化合物4C(3)H(5)N(2) (+)·C(4)H(12)N(2) (+)·2C(9)H(3)O(6) (3-)·2H(2)O结晶过程中,酸性质子转移至咪唑和哌嗪的氮原子上,形成最终的4:1:2:2水合混合盐。阴离子中三个羧酸根基团的平均平面相对于中心苯环发生扭曲,二面角分别为13.5 (1)°、14.5 (1)°和16.9 (1)°。在晶体中,组成离子通过分子间N-H⋯O、O-H⋯O和弱C-H⋯O氢键的组合连接成三维网络。通过质心间距为3.393 (2) Å的π-π堆积相互作用和弱C=O⋯π相互作用[O-质心 = 3.363 (2) Å]提供了进一步的稳定性。