4—异硫氰基—4—硝基二苯胺的晶体结构

4—异硫氰基—4—硝基二苯胺的晶体结构 CRYSTAL STRUCTURE OF 4-ISOTHIOCYANATO-4’- NITRODIPHENYLAMINE 罗保生 Luo Baosheng and Luy Penzhe 1 2 3 first-author 吕品喆 1 2 3 武汉大学分析测试中心 武汉大学分析测试中心 吉林大学理论化学研究所 吉林大学理论化学研究所 武汉大学分析测试中心吉林大学理论化学研究所 武汉大学分析测试中心吉林大学理论化学研究所 本文报告4—异硫氰基—4′—硝基二苯胺的晶体结构。4—异硫氰基—4′—硝基二苯胺晶体属单斜晶系,空间群为P21/n。每个单胞中有四个分子。晶胞参数为a=9.2269（28）,b=10.6955（29）,c=12.6889（51）,β=98.749（29）°。在R3/m四园衍射仪上收集了衍射数据,共收集独立衍射点1479个（含系统消光点）。用直接法和付里叶合成对结构进行了解析,并用块矩阵对结构进行了最小二乘修正,最后一致性因子R=0.0389。结构分析结果表明,4-异硫氰基-4′-硝基二苯胺分子由两个原子平面构成,这两个原子平面的夹角为47.5°。同一原子平面内的原子形成共轭π键。由于共轭π键的存在,使分子非常稳定。分子间的范德华力和分子间氢键使得4-异硫氰基-4′-硝基二苯胺分子相互结合形成了晶体。 In this paper, We report the crystal structure of 4—isothiocyanato—4’—nitrodiphenylamine. The space group is P2 1 /n with α=9.2269（28）, b=10.6955（29）, c=12.6889（51）, β=98.749（29）° and z=4. Diffraction data were collected on R3/m four circle diffratometer. The number of independent reflections amounts to 1479. The structure was determined by direct method and Fourier syntheses and refined by block matrix least squares procedures to R=0.0389。 Structure analytical result verified that 4—isothiocyanato—4’—nitrodiphenylamine molecule is consisted of two atomic planes. The augle between the two planes is 47.5°. The atoms which are in each plane form a conjugated π bond. The molecule is very stable on account of the existence of the two big conjugated π bonds. The molecules in the structure are linked togather by the Van de waals force and hydrogen bonds to form a 3—dimensional structure. 1984-01-01 2021-04-01 1