Stibrany Robert T, Potenza Joseph A
Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, New Jersey 08854, USA.
Acta Crystallogr Sect E Struct Rep Online. 2010 Jun 16;66(Pt 7):m767-8. doi: 10.1107/S160053681002088X.
In the title compound, [CuBr(2)(C(27)H(36)N(4))], the Cu(II) ion exhibits a distorted tetra-hedral coordination geometry provided by two bromide ions and by chelation of two imine N-atom donors from a bis-(benzimidazole) ligand. Chelation results in a six-membered boat-shaped ring which links the benzimidazole groups. Each bis-(benzimidazole) fragment contains three n-butyl substituents, two of which have the expected trans conformation; the third exhibits the higher-energy cis conformation, an orientation consistent with several short intra-molecular C-H⋯Br inter-actions. Essentially planar (r.m.s. deviations of 0.0101 and 0.0183 Å) benzimidazole groups are oriented so as to give the bis-(benzimidazole) fragment a V-shaped appearance in profile with the cis and trans n-butyl groups directed to opposite sides of the planes. In the crystal, columns of mol-ecules along the b-axis direction form layers parallel to the (202) planes. Within a given column, the mol-ecules are linked by C-H⋯Br hydrogen bonds. The mol-ecules in adjacent columns are also linked by inter-molecular C-H⋯π interactions, forming a three-dimensional network.
在标题化合物[CuBr₂(C₂₇H₃₆N₄)]中，Cu(II)离子呈现出一种扭曲的四面体配位几何构型，由两个溴离子以及来自双（苯并咪唑）配体的两个亚胺氮原子供体的螯合作用提供。螯合作用形成了一个连接苯并咪唑基团的六元船形环。每个双（苯并咪唑）片段含有三个正丁基取代基，其中两个具有预期的反式构象；第三个呈现出能量较高的顺式构象，这种取向与几个短程分子内C—H⋯Br相互作用一致。基本上呈平面状（均方根偏差分别为0.0101和0.0183 Å）的苯并咪唑基团的取向使得双（苯并咪唑）片段在侧面呈现出V形外观，顺式和反式正丁基指向平面的相反两侧。在晶体中，沿b轴方向的分子柱形成平行于(202)平面的层。在给定的柱内，分子通过C—H⋯Br氢键相连。相邻柱中的分子也通过分子间C—H⋯π相互作用相连，形成三维网络。
