Fun Hoong-Kun, Chanawanno Kullapa, Chantrapromma Suchada
Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 31;65(Pt 8):o2048-9. doi: 10.1107/S1600536809029730.
In the title compound, 1.5C(18)H(16)N(+)·0.25C(36)H(32)N(2) (2+)·2C(6)H(6)NO(3)S(-)·2H(2)O, the monocation exists in the E configuration with respect to the ethenyl C=C double bond and is almost planar, the dihedral angles between the pyridinium and the fused six-membered rings being 3.1 (7) and 3.8 (8)°. The dication lies about an inversion centre. In the crystal, the dication occupies almost the same site occupied by monocations at (x, y, z) and (-x, 1 - y, 1 - z). The anions and water mol-ecules are linked into a chain along the a axis by O-H⋯O and N-H⋯O hydrogen bonds. The structure is further stabilized by C-H⋯O hydrogen bonds and π-π inter-actions between pyridinium and benzene rings, with centroid-centroid distances in the range 3.516 (9)-3.553 (8) Å. The crystal is a twin with twin law, TWIN 0 0 0 0 1 0 1. The monocation and dication are disordered with fractional site occupancy ratio of 0.75:0.25.
在标题化合物1.5C₁₈H₁₆N⁺·0.25C₃₆H₃₂N₂²⁺·2C₆H₆NO₃S⁻·2H₂O中，单阳离子相对于乙烯基C = C双键呈E构型且几乎为平面结构，吡啶鎓环与稠合六元环之间的二面角分别为3.1（7）°和3.8（8）°。二价阳离子位于一个对称中心上。在晶体中，二价阳离子几乎占据了单阳离子在（x, y, z）和（-x, 1 - y, 1 - z）处占据的相同位置。阴离子和水分子通过O - H⋯O和N - H⋯O氢键沿a轴连接成链。该结构通过C - H⋯O氢键以及吡啶鎓环与苯环之间的π - π相互作用进一步稳定，质心 - 质心距离在3.516（9） - 3.553（8）Å范围内。该晶体为具有孪生定律TWIN 0 0 0 0 1 0 1的孪晶。单阳离子和二价阳离子存在无序，分数占位比为0.75:0.25。
