2003 Volume 19 Pages x5-x6
Crystal structure of 4-N,N-dimethylamino-2,3,5,6-tetrafluorobenzonitrile (4F-DMABN) has been determined by X-ray diffraction. This compound crystallizes in the monoclinic system, space group P21/c, with unit cell parameters: a = 4.373(2)Å, b = 10.654(6)Å, c = 20.05(1)Å, β = 92.92(2)°, Z = 4, V = 933.2(9)Å3. The crystal structure was solved by direct methods and refined by full-matrix least squares to final values of R = 0.082 and Rw = 0.089 with 1129 reflections (I>1.20σ(I)). The dimethylamino group is out of the aromatic ring plane. The dihedral angle between the least-squares planes of the aromatic ring and the dimethylamino group is 32.73(5)°. The aromatic ring has a significant quinoid nature.
