The crystal of 1,3,5-trinitrobenzene (s-TNB), C6HaN306, is orthorhombic Pbca with 16 molecules per unit cell (a= 9.78 (1), b= 26.94 (1), c= 12-82 (1) A). The crystal structure has been determined by analysis of three-dimensional neutron diffraction data. The structure was solved by combination of Patterson and Fourier synthesis and the subsequent least-squares refinement of all positional and anisotropic thermal parameters with 1096 non-zero reflections yielded a final weighted R index of 0.046 (R = 0"056). There are two molecules in an asymmetric unit, one with a non-planar and the other with an essentially planar benzene ring. The NO2 groups are either twisted or bent out of the benzene ring plane. The oxygen atoms of the NO2 groups have unusually large vibration amplitudes at room temperature, yet maintain very close approach to the neighboring molecules. Several short O...H distances (intramolecular or intermolecular) were found, which appear to indicate C-H...O type hydrogen bonding.

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