X-Ray Powder Diffraction Analysis of a Nonlinear Optical Material 4-(N,N-dimethylamino)-3-acetamidonitrobenzene

Abstract

AbstractA nonlinear optical material 4-(N,N-dimethylamino)-3-acetamidonitrobenzene, (CH3)2NC6H3NO2NHCOCH3, has been characterized by X-ray powder diffractometer method. The experimental 2θ values corrected for systematic errors, the relative intensities, values of dexp and the Miller indices of the 46 peaks observed in the 5° to 51° 2θ range are reported. The powder diffraction data have been evaluated, and the figure of merit is F30 = 36.6 (0.016, 51). The unit cell parameter least-squares refined from 38 non-overlapping peaks of the monoclinic compound with a P21 space group are: a = 4.792(1)Å, b = 13.055(2)Å, c = 8.735(1)Å, β = 94.43(2)°, V = 544.8(1)Å3, Z = 2, and Dx = 1.36 gm/cm3. The powder diffraction results are in a good agreement with those obtained from single-crystal structure data.