CRYSTAL STRUCTURE OF N-(BETA,BETA,BETA-TRIFLUOROETHYL)-N,2,4,6-TETRANITROANILINE

The crystal structure of N-(β,β,β-trifluoroethyl)-N,2,4,6-tetranitroaniline (C8H4F3N5O8) has been determined by X-ray diffraction. The unit cell is orthorhombic (a = 11.98, b = 11.84, c = 9.29 Å), space group Pna21 with four molecules per cell. The nitramine group is rotated 86° out of the plane of the benzene ring and the 2-, 4-, and 6-nitro groups are rotated 19, 12, and 39°, respectively. A list of rotation angles for other nitro-aromatic compounds is included for comparison. The shortest oxygen-fluorine separation in the structure (3.00 Å) is between the atoms with the longest C-F and N-O bond distances.