Information card for entry 2224737

Structure parameters

• Chemical name: 1-(5-Hydroxy-1-phenyl-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl)ethanone
• Formula: C12 H9 F3 N2 O2
• Calculated formula: C12 H9 F3 N2 O2
• Title of publication: 1-(5-Hydroxy-1-phenyl-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl)ethanone
• Authors of publication: Gallardo, Hugo; Girotto, Edivandro; Bortoluzzi, Adailton J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o75 - o76
• a: 7.4779 ± 0.0019 Å
• b: 11.939 ± 0.0018 Å
• c: 13.8587 ± 0.0014 Å
• α: 78.591 ± 0.011°
• β: 80.09 ± 0.017°
• γ: 78.791 ± 0.018°
• Cell volume: 1178.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes