STRUCTURE OF 1,1,5,5-TETRANITRO-[4]PERISTYLANE - STRUCTURE SOLUTION FROM MOLECULAR PACKING ANALYSIS

被引：9

作者：

AMMON, HL ^{[1
]}

DU, ZY ^{[1
]}

HOLDEN, JR ^{[1
]}

PAQUETTE, LA ^{[1
]}

机构：

[1] OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE | 1994年 / 50卷

关键词：

D O I：

10.1107/S0108768193009279

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 F(o) data to sintheta/lambda = 0.324 angstrom-1 (theta = 30-degrees) gave an R value of 0.29. Final R = 0.057, wR = 0.067 for 730 reflections with I > 3sigma(I). There are no unusual intermolecular distances and crystal packing is normal.

引用

页码：216 / 220

页数：5

共 11 条

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