Information card for entry 2229385

Structure parameters

• Chemical name: 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
• Formula: C5 H4 F6 O3
• Calculated formula: C5 H4 F6 O3
• SMILES: OC(=O)CC(C(F)(F)F)(C(F)(F)F)O
• Title of publication: 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
• Authors of publication: Betz, Richard; Gerber, Thomas; Schalekamp, Henk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o616
• a: 5.5031 ± 0.0002 Å
• b: 20.549 ± 0.0008 Å
• c: 14.0342 ± 0.0006 Å
• α: 90°
• β: 98.4543 ± 0.0014°
• γ: 90°
• Cell volume: 1569.79 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes