Carper, WR; Davis, LP; Extine, MW; ,
Crystals of 2,4,6-trinitrotoluene are orthorhombic, Pca21, a = 14.991 (1) Å, b = 6.077 (1) Å, c = 20.017 (2) Å, Z = 8, R = 0.057 for 1461 reflections. 2,4,6-Trinitrotoluene exists as two unique molecules (A and B) within the unit cell. In the A form the 2,4, and 6 nitro groups are twisted out of the benzene ring plane by 51°, 24°, and 43°. The B-form nitro groups are twisted out of the plane by 60°, 30°, and 45° in the 2,4, and 6 positions. The structural properties of the two forms of 2,4,6-trinitrotoluene are compared with those determined from MINDO/3 and MNDO methods.