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

The structure of the title compound, ,6:3,4-dimethanocyclobuta[1,2:3,- 4]dicyclopentene, C12H12N4O8, was solved with the molecular packing pr ogram MOLPAK, starting with an AM1-geometry-optimized model of an isol ated molecule. The 20 best predicted crystal structures from the MOLPA K procedure were subjected to lattice energy refinement with the WMIN program. A structure-factor calculation with the top MOLPAK/WMIN deriv ed 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 in termolecular distances and crystal packing is normal.