Haque Rosenani A, Iqbal Muhammad Adnan, Fun Hoong-Kun, Arshad Suhana
Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o924-5. doi: 10.1107/S1600536812008331. Epub 2012 Mar 3.
In the title hydrated mol-ecular salt, C(38)H(52)N(4) (2+)·2Br(-)·H(2)O, the central benzene ring of the dication makes dihedral angles of 89.47 (13) and 72.69 (12)° with the pendant benzimidazol-3-ium rings. The conformations of the octyl side chains are completely different. In the crystal, the components are linked by O-H⋯Br, C-H⋯Br and C-H⋯O hydrogen bonds into a two-dimensional network lying parallel to the ac plane. Aromatic π-π stacking inter-actions are also observed [shortest centroid-to-centroid separation = 3.5047 (16) Å].
在标题水合分子盐C(38)H(52)N(4)(2+)·2Br(-)·H(2)O中,二价阳离子的中心苯环与悬垂的苯并咪唑-3-鎓环的二面角分别为89.47 (13)°和72.69 (12)°。辛基侧链的构象完全不同。在晶体中,各组分通过O-H⋯Br、C-H⋯Br和C-H⋯O氢键连接成平行于ac平面的二维网络。还观察到芳香π-π堆积相互作用[最短质心到质心间距 = 3.5047 (16) Å]。