Information card for entry 2242882

Structure parameters

• Chemical name: 4-Nitro-3-(trifluoromethyl)benzoic acid
• Formula: C8 H4 F3 N O4
• Calculated formula: C8 H4 F3 N O4
• SMILES: FC(F)(F)c1cc(ccc1N(=O)=O)C(=O)O
• Title of publication: Crystallographic and spectroscopic characterization of 4-nitro-2-(trifluoromethyl)benzoic acid and 4-nitro-3-(trifluoromethyl)benzoic acid
• Authors of publication: Diehl III, George L.; Je, Lisa; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 524 - 528
• a: 6.8986 ± 0.0008 Å
• b: 17.24 ± 0.002 Å
• c: 7.6912 ± 0.0009 Å
• α: 90°
• β: 107.685 ± 0.002°
• γ: 90°
• Cell volume: 871.5 ± 0.18 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: 0.0718
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes