Information card for entry 2223004

Structure parameters

• Chemical name: 5-Amino-1-phenyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carboxylic acid
• Formula: C11 H8 F3 N3 O2
• Calculated formula: C11 H8 F3 N3 O2
• SMILES: OC(=O)c1c(N)n(nc1C(F)(F)F)c1ccccc1
• Title of publication: 5-Amino-1-phenyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carboxylic acid
• Authors of publication: Caruso, Francesco; Raimondi, Maria Valeria; Daidone, Giuseppe; Pettinari, Claudio; Rossi, Miriam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2173
• a: 9.757 ± 0.003 Å
• b: 10.74 ± 0.003 Å
• c: 21.277 ± 0.006 Å
• α: 90°
• β: 93.716 ± 0.003°
• γ: 90°
• Cell volume: 2224.9 ± 1.1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes