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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。
This paper reports the crystal structure of 4-isothiocyanato-4’-nitrodiphenylamine. 4-isothiocyanato-4’-nitrodiphenylamine is a monoclinic with space group P21 / n. There are four molecules in each unit cell. The unit cell parameters are a = 9.2269 (28), b = 10.6955 (29), c = 12.6889 (51), β = 98.749 (29) °. Diffraction data were collected on the R3 / m quadruple diffractometer and a total of 1479 independent diffraction spots (including system extinction points) were collected. The structure was analyzed by direct method and Fourier transform. The structure of the structure was corrected by least square with the block matrix. The final consistency factor was R = 0.0389. The structural analysis results show that the 4-isothiocyanato-4’-nitrodiphenylamine molecule consists of two atomic planes and the angle between the two atomic planes is 47.5 °. Atoms in the same atomic plane form conjugated π bonds. Due to the existence of the conjugated π bond, the molecule is very stable. Inter-molecular van der Waals forces and intermolecular hydrogen bonding make 4-isothiocyanato-4’-nitro-diphenylamine molecules combined with each other to form a crystal.