Information card for entry 2201612

Structure parameters

• Common name: 3-pentafluorothiopropionic acid
• Formula: C3 H5 F5 O2 S
• Calculated formula: C3 H5 F5 O2 S
• SMILES: S(F)(F)(F)(F)(F)CCC(=O)O
• Title of publication: 3-Pentafluorothiopropionic acid
• Authors of publication: Yokochi, Alex F. T.; Winter, Richard; Gard, Gary
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1133 - o1135
• a: 5.737 ± 0.002 Å
• b: 12.438 ± 0.002 Å
• c: 9.777 ± 0.002 Å
• α: 90°
• β: 102.59 ± 0.02°
• γ: 90°
• Cell volume: 680.9 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1133
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes