He Xiang, An Bao-Li, Li Ming-Xing
Department of Chemistry, College of Science, Shanghai University, Shanghai 200444, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2007 Dec 6;64(Pt 1):o40. doi: 10.1107/S1600536807062538.
Crystals of the title organic compound, C(8)H(6)N(8), were generated in situ through the [2 + 3]-cyclo-addition reaction involving the precursor 1,4-dicyano-benzene and azide in water with Zn(2+) as Lewis acid. The asymmetric unit consists of one half-mol-ecule, and a twofold axis of symmetry passes through the centre of the benzene ring. There is an inter-molecular N-H⋯N hydrogen bond. The mol-ecules are assembled into a three-dimensional supra-molecular framework by π-π stacking inter-actions, with a perpendicular distance of 3.256 Å [centroid-centroid = 3.9731 (8) Å] between two tetra-zole ring planes, and 3.382 Å between the benz-ene ring and tetra-zole ring planes [centroid-centroid = 3.5010 (9) Å].
通过涉及前体1,4-二氰基苯和叠氮化物在水中以Zn(2+)作为路易斯酸的[2 + 3]环加成反应原位生成了标题有机化合物C(8)H(6)N(8)的晶体。不对称单元由半个分子组成，一个二重对称轴穿过苯环中心。存在分子间N-H⋯N氢键。分子通过π-π堆积相互作用组装成三维超分子框架，两个四唑环平面之间的垂直距离为3.256 Å [质心-质心 = 3.9731(8) Å]，苯环与四唑环平面之间的距离为3.382 Å [质心-质心 = 3.5010(9) Å]。
