作　　者： ; ; ; ; ;

机构地区： 四川大学

出　　处： 《Chinese Journal of Structural Chemistry》 1993年第3期197-201,共5页

摘　　要： 本文报道对氯苯基硫脲(Ⅰ)和2,4,6-三溴苯基硫脲(Ⅱ)的晶体结构和分子结构,(Ⅰ)属单斜晶系,空间群P2_1/a,a=10.671(1),b=8.912(1),c=9.128(1),β=106.85(1)°,Z=4,D_c=1.492g/cm^(-3),最后的偏离因子R=0.029,R_w=0.031;(Ⅱ)属正交晶系,空间群Pcab,a=9.997(2),b=7.876(4),c=27.920(3),Z=8,D_c=2.35g/cm^(-3),最后的偏离因子R=0.047,R_w=0.047。晶体结构测定结果表明,硫脲部分的四个原子组成平面三角形,苯环平面与硫脲平面的夹角分别为70.1°和80.3°。 The crystal and molecular structures of p-chlorophenyl-thiorea (Ⅰ) and 2 , 4, 6-tribro-mophenyl-thiourea(Ⅱ) have been determined by X-ray diffraction methods. The crystallo-graphic data are as follows; crystal (Ⅰ) is monoclinic, space group P21/a, a=10. 671(1), b= 8.912(1), c=9.128(1)A,β=106.85(1)°, V=830. 7A3, Z = 4, Dc=1. 492 g·cm-3, Mr = 186. 66, μ=6. 325 cm-1, the final R = 0. 029, Rw=0. 031 for 1330 reflections with I>3σ(I); crystal ( Ⅱ ) is orthorhombic, space group Pcab, a = 9. 997(2), b=7. 876(4), c = 27. 920(3) A , V=2198. 4A3, Z=8, Dc = 2. 35 g·cm-3, Mr = 388. 92,μ=110. 467 cm-1, the final R= 0.047, Rw= 0. 047 for 1204 reflections with I>3σ(I).The atoms S, C(7),N(1) and N(2) of the thiourea moieties in both (Ⅰ) and (Ⅰ ) are coplanar. The dihedral angles made up of it and benzene ring are 70.1° and 80. 3° respectively.

关 键 词： 晶体结构 分子结构 硫脲

领　　域： [理学]