5-(4-Fluoro-phen-yl)-2H-pyrazol-1-ium 2,2,2-tri-fluoro-acetate.

Acta Crystallogr Sect E Struct Rep Online

Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Published: April 2014

The title salt, C9H8FN2 (+)·C2F3O2 (-), crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the crystal, each anion links to the two cations via N-H⋯O hydrogen bonds, forming a U-shaped unit with an R 4 (4)(14) ring motif. These U-shaped units stack along the a axis and are linked via C-H⋯O and C-H⋯F hydrogen bonds, forming slabs lying parallel to (100). Within the slabs there are π-π inter-actions between the pyrazolium rings [inter-centroid distance = 3.6326 (15) Å] and between the benzene rings [inter-centroid distance = 3.7244 (16) Å]. In the anions, the F atoms of the tri-fluoro-methyl groups are disordered over two sets of sites, with refined occupancy ratios of 0.58 (3):0.42, 0.540 (14):0.46 (14), and 0.55 (2):0.45 (2) for anion C, and 0.73 (5):0.27 (5), 0.63 (5):0.37 (5), and 0.57 (8):0.43 (8) for anion D.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998555PMC
http://dx.doi.org/10.1107/S1600536814005200DOI Listing

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