Structure of 1,1,5,5-tetranitro-[4]peristylane. Structure solution from molecular packing analysis.
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.
Ammon
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HL
Department of Chemistry and Biochemistry, University of Maryland, College Park 20742.
Du
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Holden
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Paquette
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LA
D001952:Bridged-Ring Compounds / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D015394:Molecular Structure; D012984:Software; D013816:Thermodynamics
D001952:Bridged-Ring Compounds; C087828:1,1,5,5-tetranitro-(4)peristylane