一乙酰基五硝基六氮杂异伍兹烷的晶体结构  

Crystal Structure of Monoacetylpentanitrohexaazaisowurtzitane(MPIW)

作　　者：方涛[1] 孙成辉[1] 冯泽旺[1] 赵信岐[1] 

机构地区：[1]北京理工大学材料科学与工程学院,北京100081

出　　处：《精细化工》2005年第5期333-336,共4页Fine Chemicals

基　　金：总装备部预研项目(12060451867)~~

摘　　要：为进一步研究四乙酰基六氮杂异伍兹烷(TAIW)硝化制备六硝基六氮杂异伍兹烷(CL-20)反应中副产物一乙酰基五硝基六氮杂异伍兹烷(MPIW)的性质和结构,用硅胶柱层析技术从CL-20产品中分离得到MPIW,对其进行了旋光度测定,并用冷却饱和溶液法得到单晶,以X射线衍射仪测定单晶结构。晶体C8H9N11O11 /1 5C4H8O2 属三斜晶系,空间群为P-1,晶胞参数为a=0 81677(16)nm,b=1 0139(2)nm,c=1 5046(3)nm,β=89 09(3)°,V=1 1720(4)nm3,Z=2,dc=1 608g/cm3,μ=0 144mm-1,F(000) =588。结果表明,晶体中有一个对称中心,存在一对对映异构体,是外消旋化合物。To further study the characteristics and structure of monoacetylpentanitrohexaazaisowurtzitane(MPIW),a byproduct of preparing hexanitrohexaazaisowurtzitane(CL-20) by the nitration of tetraacetylhexaazaisowurtzitane(TAIW),MPIW was separated and purified by silicon column chromatography.The optical rotation was determined.The monocrystal was obtained by cooling the saturated solution of MPIW and its structure was determined using X-ray diffraction technique.The crystal belongs to triclinic with space group P-1.The unit cell parameters are:a=0.81677(16) nm,b=1.0139(2) nm,c=1.5046(3) nm,β=89.09(3)°,V=1.1720(4) nm^3,Z=2,d_c=1.608 g/cm^3,μ=0.144 mm^(-1),F(000)=588.There is a symmetric center in the crystal.The crystal is a racemic compound,including a couple of enantiomers.

关 键 词：一乙酰基五硝基六氮杂异伍兹烷(MPIW) 旋光度 晶体结构 X射线衍射 

分 类 号：O76[理学—晶体学] TQ560.72[化学工程—炸药化工]