Structure of 1,3,5,7-tetranitroadamantane, C10H12N4O8
Structure of 1,3,5,7-tetranitroadamantane, C10H12N4O8
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1,3,5,7-四硝基金刚烷，C10H12N4O8 的结构
DOI：
10.1107/s010827018400528x
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发表时间：
1984
期刊：
影响因子：
--
通讯作者：
R. Gilardi
中科院分区：
文献类型：
--
作者：
C. George;R. Gilardi
M_r =316-23，四面体，P_（42）IC，a=B= 7.874（2），c- 10.552（2）A，V= 654.2（2）A，Z = 2，Dx = 1.605 Mg m -a，2（Cu K_t ~）= 1.54178 A，f ~ = 1.24 mm -1，F（000）= 328，T= 300 K.对于296个独立观察到的反射，最终R = 0.027。该分子位于晶体学74轴上，该轴与通过金刚烷笼中相对的仲C原子的轴一致。硝基从对称的重叠位置旋转约15 °，相邻的笼键在4轴上与C原子连接。晶体对称性与未取代金刚烷的低温形式相同。导论.标题化合物（TNA）由G.首先合成该材料的Soot（Sollott和吉尔伯特，1980）。该化合物是作为一个持续的计划，以检查高密度多硝基有机化合物的结构的一部分进行研究。它是一系列硝基金刚烷之一（乔治和吉拉尔迪，1983年），以提供一个图书馆观察到的结构参数的高能有机取代基。这些被用来评估和修改用于预测硝基有机化合物的性质的量子化学或构象能量分析的方法的半经验参数。
Mr=316-23, tetragonal, P42IC, a=b= 7.874 (2), c-- 10.552 (2) A, V= 654.2 (2) A a, Z = 2, D x = 1.605 Mg m -a, 2(Cu Kt~) = 1.54178 A, /~ = 1.24 mm -I, F(000) = 328, T= 300 K. Final R = 0.027 for 296 independent observed reflections. The molecule lies on a crystallographic 74 axis coincident with the axis through opposing secondary C atoms in the adaman- tane cage. The nitro groups are rotated approximately 15 ° from a symmetrical eclipsed position with the adjacent cage bonds to the C atoms on the 4 axis. The crystal symmetry is identical to that of the low- temperature form of the unsubstituted adamantane. Introduction. The title compound (TNA) was provided by G. SoUott who first synthesized the material (Sollott & Gilbert, 1980). This compound was investigated as a part of a continuing program to examine the structures of high-density polynitro organic compounds. It is one of a series of nitroadamantanes examined (George & Gilardi, 1983) to provide a library of observed structural parameters for energetic organic substituents. These are used to evaluate and modify semi-empirical parameters used to predict the properties of nitro- organic compounds by methods of quantum chemistry or conformational energy analysis.