论文部分内容阅读
用单晶X射线衍射法测定了1,3,5-三硝基-1,3,5-三氮杂戊烷(C_2H_6O_6N_6)的晶体结构。空间群为P_(bon)。晶胞参数α=8.674(3)(?),b=6.346(2)(?),c=13.420(4)(?),z=4。晶体结构用直接法解出,氢原子位置用差值F_(ouricr),合成法求得。经最小二乘修正后,全部904个可观测衍射点的最终偏离因子R=0.048。该化合物分子为链状结构,具有2次旋转轴。分子中N—N,N—C键长较文献值短,分子内和分子间存在短的非键接触。我们还用CNDO/2方法计算了该化合物分子中电荷的分布。
The crystal structure of 1,3,5-trinitro-1,3,5-triazapentane (C_2H_6O_6N_6) was determined by single crystal X-ray diffraction. The space group is P_ (bon). The unit cell parameters α = 8.674 (3) (?), B = 6.346 (2) (?), C = 13.420 (4) (?), Z = 4. The crystal structure is solved by the direct method. The position of the hydrogen atom is obtained by using the difference F_ (ouricr) and the synthesis method. After the least squares correction, the final deviation factor R = 0.048 for all 904 observable diffraction points. The compound molecule is a chain structure having a second rotation axis. Molecular N-N, N-C bond length shorter than the literature value, intramolecular and intermolecular short non-key contacts. We have also calculated the charge distribution in the molecule using the CNDO / 2 method.