Information card for entry 8106768

Structure parameters

• Common name: <i>rac</i>)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
• Chemical name: <i>rac</i>)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
• Formula: C5 H7 F3 O3
• Calculated formula: C5.00135 H7 F3 O3.00135
• Title of publication: Crystal structure of rac-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid, C5H7O2F3
• Authors of publication: Sephton, Bereneice; Sephton, Abigail; Hickson, Matthew; Dugmore, Travis; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 1 - 3
• a: 7.945 ± 0.0004 Å
• b: 21.0079 ± 0.001 Å
• c: 8.5285 ± 0.0003 Å
• α: 90°
• β: 101.24 ± 0.002°
• γ: 90°
• Cell volume: 1396.17 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No