The crystal structure of 1-phenyl-3,5-dimethyl pyrazolium nitrate

Abstract

The crystal structure of the title compound has been determined from diffractometric X-ray data and refined by full-matrix least-squares to a final R factor of 0.055 from 1099 independent reflections above background.The space group and cell dimensions are: P21/n, a = 7.916(2), b = 10.934(3), c = 13.638(1) Å, β = 97.37(1)°, with Z = 4.The 1-phenyl-3,5-dimethylpyrazole group was found to be positively charged, forming a strong ionic complex with the nitrate ion.The dihedral angle between the phenyl and pyrazole rings, corresponding to the minimum intramolecular van der Waals energy, was calculated and compared with those reported in different complexes of known structure, showing that there is a narrow range of rotational freedom about the N(1)—C(6) bond.