三维(C2H7N4S)^＋·(C7H5O4)^--超分子氢键网格的构筑

Three-dimensional Supramolecular Hydrogen-bonding Network in the Crystal Structure of (C_2H_7N_4S)^+·(C_7H_5O_4)^-

利用脒基硫脲和3,5-二羟基苯甲酸制备出了一种新型的加合物(C_2H_7N_4S)^+·(C_7H_5O_4)^-,用X射线单晶衍射试验方法测定其晶体结构。结果表明,晶体属单斜晶系,P21/n空间群,其中a=0.72303(1)nm,b=1.42970(3)nm,c=1.07991(2)nm,β=91.591(2)°,Z=4,R_1=0.0303,wR=0.0823(I>2σ(I))。在标题化合物的晶体结构中,3,5-二羟基苯甲酸通过羧基和羟基的O-H…O氢键头尾相连形成了沿b轴无限延伸的"Z"型链,脒基硫脲通过氢键的缔合和静电相互作用连接3,5-二羟基苯甲酸的"Z"型链构成了3D超分子氢键网络结构。

A novel organic supramolecular complex （C2H7N4S）^＋·（C7H5O4）^- was prepared from the reaction of amidinothiourea with 3,5-dihydroxybenzoieacid, and structurally characterized by single crystal X-ray diffraction. Crystal structural analysis shows that the complex is monoclinic, with space group P21/n（a= 0.72303（1） nm, b =1.42970（3） nm, c=1.07991（2） nm, fl=91.591（2）~, Z= 4, R1 =0. 0303, wR =0.0823（I 〉2σ（1））. In the crystal structure of the novel organic compound, the unlimited extension hydrogen bonds chains of ＂ Z＂ type along the b axis are formed by 3, 5- dihydroxybenzoicacid through O-H… hydrogen bonds. 3D hydrogen bonds networks are generated by amidinothiourea that joins 3, 5-dihydroxybenzoicacid ＂s hydrogen bonds chains through electrostatic interactions and hydrogen bonds.