5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate

Yamuna, T. S. and Jasinski, J. P. and Kaur, M. and Anderson, B. J. and Yathirajan, H. S. (2014) 5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate. Acta Crystallographica Section E: Structure Reports Online, 70 (4). o429-o430. ISSN 1600-5368

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Official URL: https://doi.org/10.1107/S1600536814005200


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 �-� interactions between the pyrazolium rings inter-centroid distance = 3.6326(15)à and between the benzene rings inter-centroid distance = 3.7244(16)à . In the anions, the F atoms of the trifluoromethyl 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.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: Arshiya Kousar
Date Deposited: 30 Aug 2019 09:30
Last Modified: 30 Aug 2019 09:30
URI: http://eprints.uni-mysore.ac.in/id/eprint/4315

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