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本文合成了标题化合物单晶体1.由元素分析、质谱及质子核磁共振谱确定其化学式为(C_9NH_6)_2O·H_2O;X射线衍射法测定了它的晶体及分子结构。该晶体属四方晶系,空间群为C_(2h)~6—I_(41)/a。晶胞参数a=10.581(1),c=25.819(3),z=8,Dc=1.334。结构用直接法解出,全矩阵最小二乘法修正,最终一致性因子R=0.036,Rω=0.035。晶体中,分子C—O单键旋转被冻结,分子处于能量最低的稳定构象。分子点群为C_2。
In this paper, the title compound was synthesized. The crystal structure and molecular structure of the compound were determined by elemental analysis, mass spectrum and proton nuclear magnetic resonance spectroscopy (C_9NH_6) _2O · H_2O. The crystal is a tetragonal system, space group C_ (2h) ~ 6-I_ (41) / a. Cell parameters a = 10.581 (1), c = 25.819 (3), z = 8, Dc = 1.334. The structure was solved by the direct method and the whole matrix was modified by the least square method. The final consistency factor was R = 0.036 and Rω = 0.035. Crystals, molecular C-O single-bond rotation is frozen, the molecules in the lowest stable energy conformation. The molecular point group is C_2.