Information card for entry 2237566

Structure parameters

• Chemical name: 3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propionic acid
• Formula: C4 H2 F6 O3
• Calculated formula: C4 H2 F6 O3
• SMILES: FC(F)(F)C(O)(C(=O)O)C(F)(F)F
• Title of publication: 3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propionic acid
• Authors of publication: Gerber, Thomas; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o335
• a: 5.9949 ± 0.0002 Å
• b: 6.4007 ± 0.0002 Å
• c: 18.5642 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 712.34 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes