Information card for entry 2239287

Structure parameters

• Common name: 5-(4-fluoro-phenyl)-2H-pyrazol-1-ium trifluoro-acetate
• Chemical name: 5-(4-Fluorophenyl)-2<i>H</i>-pyrazol-1-ium 2,2,2-trifluoroacetate
• Formula: C11 H8 F4 N2 O2
• Calculated formula: C11 H8 F4 N2 O2
• Title of publication: 5-(4-Fluorophenyl)-2<i>H</i>-pyrazol-1-ium 2,2,2-trifluoroacetate
• Authors of publication: Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Anderson, Brian J.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o429 - o430
• a: 6.7828 ± 0.0002 Å
• b: 16.8263 ± 0.0006 Å
• c: 10.4004 ± 0.0004 Å
• α: 90°
• β: 93.354 ± 0.003°
• γ: 90°
• Cell volume: 1184.96 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes