Ammon H L, Du Z, Holden J R, Paquette L A
Department of Chemistry and Biochemistry, University of Maryland, College Park 20742.
Acta Crystallogr B. 1994 Apr 1;50 ( Pt 2):216-20. doi: 10.1107/s0108768193009279.
The structure of the title compound, decahydro-2,2,5,5-tetranitro-1,6:3,4-dimethanocyclobuta[1,2: 3, 4]dicyclopentene, C12H12N4O8, was solved with the molecular packing program MOLPAK, starting with an AM1-geometry-optimized model of an isolated molecule. The 20 best predicted crystal structures from the MOLPAK procedure were subjected to lattice energy refinement with the WMIN program. A structure-factor calculation with the top MOLPAK/WMIN derived structure and the 197 Fo data to sin theta/lambda = 0.324 A-1 (theta = 30 degrees) gave an R value of 0.29. Final R = 0.057, wR = 0.067 for 730 reflections with I > 3 sigma (I). There are no unusual intermolecular distances and crystal packing is normal.
标题化合物十氢-2,2,5,5-四硝基-1,6:3,4-二亚甲基环丁烷并[1,2:3,4]二环戊烯（C₁₂H₁₂N₄O₈）的结构是用分子堆积程序MOLPAK解析的，起始于一个孤立分子的AM1几何优化模型。MOLPAK程序预测的20个最佳晶体结构用WMIN程序进行晶格能精修。用MOLPAK/WMIN得出的最佳结构和197个sinθ/λ = 0.324 Å⁻¹（θ = 30°）的Fₒ数据进行结构因子计算，得到的R值为0.29。对于730个I > 3σ(I)的反射，最终R = 0.057，wR = 0.067。不存在异常的分子间距离，晶体堆积正常。
