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本文通过X-射线单晶衍射分析确定了2,2′,4,4′,6,6′-六硝基联苄(HNBB)和2,2′,4,4′,6,6′-六硝基茋(HNS)的晶体结构。两者属于单斜晶系,P_(21)/c空间群,晶胞参数为HNBB(a=5.991(2)(?),b=8.134(2)(?),c=18.087(5)(?),β=99.00(2)°,Z=2),HNS(a=14.693(2)(?),b=5.585(0)(?),c=22.159(0)(?),β=108.44(4)°,Z=4)。它们的R因子分别为0.05a(HNBB,954个衍射点),0.050(HNS,1940个衍射点)。HNS在每个晶胞内都含有两种独立的分子(A和B),双键构成的平面严重扭曲于苯环所在的平面,夹角分别为104°(A分子)和98°(B分子),因此双键与苯环之间几乎无共轨作用。
In this paper, 2,2 ’, 4,4’, 6,6’-hexanitrobibenzyl (HNBB) and 2,2 ’, 4,4’, 6,6’- Crystal structure of hexonitrobenzene (HNS). Both belong to the monoclinic space group P_ (21) / c, and the unit cell parameters are HNBB (a = 5.991 (2), b = 8.134 (2) and c = 18.087 β = 99.00 (2) °, Z = 2), HNS (a = 14.693 (2) (?), b = 5.585 (0) 108.44 (4) °, Z = 4). Their R factors were 0.05a (HNBB, 954 diffraction spots), 0.050 (HNS, 1940 diffraction spots), respectively. HNS contains two separate molecules (A and B) in each unit cell. The double bonds form a plane that is severely distorted in the plane of the benzene ring at angles of 104 ° (A molecule) and 98 ° (B molecule ), There is almost no common-rail interaction between the double bond and the benzene ring.