Information card for entry 2018809

Structure parameters

• Chemical name: 5-Methyl-<i>N</i>-[2-nitro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole- 3-amine
• Formula: C11 H9 F3 N4 O2
• Calculated formula: C11 H9 F3 N4 O2
• SMILES: [nH]1nc(cc1C)Nc1c(cc(cc1)C(F)(F)F)N(=O)=O
• Title of publication: 5-Methyl-<i>N</i>-[2-nitro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-amine: a chain of hydrogen-bonded <i>R</i>~2~^2^(6) and <i>R</i>~2~^2^(16) rings
• Authors of publication: Portilla, Jaime; Ontiveros, Ina; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 172 - 174
• a: 4.957 ± 0.002 Å
• b: 8.737 ± 0.003 Å
• c: 13.562 ± 0.005 Å
• α: 93.22 ± 0.03°
• β: 97.02 ± 0.03°
• γ: 91.05 ± 0.03°
• Cell volume: 581.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes