Crystal structure of 1,3,5-trimethyl-2,4,6-trinitrobenzene, trisubstituted picryl group

Abstract

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 (20) and the interlayer distance is greater than the standard spacing 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, a = 8.268(1) Å, b = 8.7890(5) Å, c = 9.932(1) Å, α = 108.12(1)°, β= 113.25(1)°, γ = 95.19(1)°, V= 549.7(2) ų, Z = 2, R(F)= 5.1 %, 1 822 observed reflections ¦F₀² > 3 σ(F₀²)