Information card for entry 2237586

Structure parameters

• Common name: <i>rac</i>-3,3,3-Trifluorolactic acid
• Chemical name: <i>rac</i>-3,3,3-Trifluoro-2-hydroxypropanoic acid
• Formula: C3 H3 F3 O3
• Calculated formula: C3 H3 F3 O3
• SMILES: FC(F)(F)C(O)C(=O)O
• Title of publication: <i>rac</i>-3,3,3-Trifluorolactic 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: o336
• a: 10.586 ± 0.003 Å
• b: 9.248 ± 0.003 Å
• c: 10.826 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1059.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes