Structure of 1,3,5,7-tetranitro-3,7-diazabicyclo-[3.3.0]octane. Structure solution from molecular packing analysis

The structure was solved with the molecular packing program MOLPAK, starting with a molecular mechanics-geometry optimized model of an isolated molecule. The best predicted crystal structures from the MOLPAK procedure were subjected to lattice energy refinement with the WMIN program. The MOLPAK/WMIN-predicted crystal structure, whose cell parameters were closest to the experimental values, gave an initial R of 0.48 for the 173 data to 0 = 25°. Four cycles of least-squares refinement of x, y, z and U gave an R of 0.27 for the 277 data to 0 = 30°. Final R = 0.038, wR = 0.044. There are no unusual intermolecular distances and crystal packing is normal.

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