4-(2-吡啶偶氮)间苯二酚盐酸盐的晶体结构

用SYNTEXP3/R3四圆衍射仪收集4-(2-吡啶偶氮)间苯二酚盐酸盐晶体的三维衍射数据。晶体属P2₁/c空间群,a=11.339Å,b=6.835Å,c=18.170Å,β=102.76°,Z=4。利用Patterson法及直接法测定了晶体结构。经位置坐标参数,各向异性温度因子及比例因子块矩阵最小二乘修正后,最后的R值为0.055。晶体结构分析结果表明:4-(2-吡啶偶氮)间苯二酚的分子内所有非氢原子共面并形成大的共轭体系。氯离子及二个结晶水与分子中的N,O形成氢键,起到桥联分子的作用。

THE CRYSTAL STRUCTURE OF HYDROCHLORIC ACID SALT OF 4-(2-PYRIDYLAZO)RESORCINOL

The crystal structure for the hydrochloric acid salt of 4-(2-pyridylazo) resorcinol has been determined from three dimensional X-ray data collected by Syntex P3/R3 four circle diffractometer. The crystal is monoclinic with space group P2₁/c, a = 11.339Å, b = 6.835Å, c = 18.170Å, β= 102.8°and Z = 4. The crystal structure has been solved by Patterson and direct method and refined by block least square refinement with positional parameters, anisotropic temperature and scale factor for nonhydrogen atoms. The final Rfactor is 0.055. The result of crystal structure analysis shows that all the nonhydrogen atoms in the molecule of 4- (2-pyridylazo) resorcinol are coplanar and form an overall conjugate system. The chloride ion and the water molecules in the crystal form hydrogen bonds with the N,Oatoms in molecule and join up the molecules of 4-(2-pyridylazo)resorcinol.