CHZNTO的制备和分子结构研究  

Preparation and Molecular Structure of CHZNTO.H_2O

作　　者：冯长根[1] 杨利[1] 张建国[1] 张同来[1] 郁开北[2] 

机构地区：[1]北京理工大学机电工程学院,北京100081 [2]中科院成都分院,成都640041

出　　处：《Chinese Journal of Structural Chemistry》2002年第3期309-312,共4页结构化学（英文）

摘　　要：通过3-硝基-1, 2, 4-三唑-5-酮(NTO)与碳酰肼(CHZ)反应制备NTO碳酰肼(carbohydrazide 3-nitro-1, 2, 4-triazol-5-one, 简称CHZNTO),并用X射线衍射、元素分析进行结构表征。该化合物的化学计量式为: C3H10N8O5,分子式为:(NH2NHCONHNH3)+(C2HN4O3)-H2O,属三斜晶系,P 空间群。晶体学参数为:a = 6.639 (1),b = 11.481(1),c = 13.692(2) 牛 = 70.56(1),b=88.19(1),?= 77.03(1),V = 958(2) ?,Z = 4,Dc = 1.651g/cm3,m(MoKa) = 0.150 mm-1,F(000) = 496,R=0.0315,wR = 0.0894。通过分析可知,CHZNTO是由1个CHZ阳离子和1个NTO阴离子组成的离子型化合物。CHZNTO稨2O was prepared by mixing carbohydrazide(CHZ) and 3-nitro-1, 2, 4-triazol-5-one(NTO).The product was characterized by elemental analysis and IR measurement.The crystal structure was determined by single-crystal diffraction analysis.The crystal belongs to triclinic, space group P with a = 6.639(1),b = 11.481 (1),c = 13.692(2) 牛 = 70.56(1),b = 88.19(1),?= 77.03 (1),V = 958(2) ?,Z = 4,Dc = 1.651 g/cm3,m(MoKa) = 0.150 mm-1,F(000) = 496,R = 0.0315 and wR = 0.0894. It is concluded that CHZNTO is an ionic compound composed of one CHZ cation and one NTO anion according to the crystal structure.

关 键 词：CHZNTO 3-硝基-1 2 4-三唑-5-酮 碳酰肼 制备 晶体结构 X射线衍射 

分 类 号：O626[理学—有机化学]