CRYSTAL-STRUCTURE OF 1,3,5-TRIMETHYL-2,4,6-TRINITROBENZENE, TRISUBSTITUTED PICRYL GROUP

The original structure of 1,3,5-trimethyl-2,4,6-trinitrobenzene (TNM) is composed of separate planar layers with hexagonal pseudo-symmetry, like a prismatic single crystal. These layers are parallel to (<(1)ove r bar 20>) and the interlayer distance is greater than the standard sp acing for two benzene rings. NO2 group planes and the tallying benzene ring are nearly normal. This and the methyl group resonance minimize the interlayer oxygen-hydrogen distances of two symmetrical molecules in separate layers. Crystal data: triclinic, space group <P(1)over bar >, a=8.268(1) Angstrom, b=8.7890(5) Angstrom, c=9.932(1) Angstrom, alp ha=108.12(1)degrees, beta=113.25(1)degrees, gamma=95.19(1)degrees, V=5 49.7(2) Angstrom(3), Z=2, R(F) = 5.1 %, 1 822 observed reflections \F- 0(2) > 3 sigma(F-0(2))\.