Information card for entry 7247642

Structure parameters

• Common name: Trifluoroethanol
• Chemical name: 2,2,2-Trifluoroethanol-D
• Formula: C2 D3 F3 O
• Calculated formula: C2 D3 F3 O
• Title of publication: The rich structural phase behaviour of 2,2,2-trifluoroethanol
• Authors of publication: Barnett, S. A.; Bull, C. L.; Funnell, N. P.; Allan, D. R.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 45
• Pages of publication: 6291 - 6302
• a: 4.863 ± 0.0004 Å
• b: 33.054 ± 0.007 Å
• c: 8.8694 ± 0.0014 Å
• α: 90°
• β: 91.519 ± 0.009°
• γ: 90°
• Cell volume: 1425.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1288
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.4859 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No