4-(2-吡啶偶氮)间苯二酚盐酸盐的晶体结构  

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

作　　者：徐筱杰[1] 李根培 张泽莹[1] 童沈阳[1] Xu Xiaojie;Li Genpei;Zhang Zeying;Tong Shenyang(Department of Chemistry,Peking University,Beijing)

机构地区：[1]北京大学化学系

出　　处：《高等学校化学学报》1982年第2期229-234,共6页Chemical Journal of Chinese Universities

摘　　要：用SYNTEX P3/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=11.339,b=6.835,c=18.170,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 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=11.339A,b=6.835A,c=18.170A,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 R factor 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,O atoms in molecule and join up the molecules of 4-(2-pyridylazo)resorcinol.

关 键 词：四圆衍射仪 晶体结构分析 共轭体系 坐标参数 衍射数据 温度因子 盐酸盐 最小二乘 

分 类 号：O62[理学—有机化学]