Information card for entry 7232873

Structure parameters

• Common name: Trifluoroethanol
• Chemical name: 2,2,2-Trifluoroethanol
• Formula: C2 H3 F3 O
• Calculated formula: C2 H3 F3 O
• Title of publication: The high-pressure and low-temperature structural behaviour of 2,2,2-trifluoroethanol
• Authors of publication: Barnett, S. A.; Allan, D. R.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 4501
• a: 8.604 ± 0.0007 Å
• b: 10.0578 ± 0.0008 Å
• c: 9.1461 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 791.48 ± 0.11 ų
• Cell temperature: 229 ± 2 K
• Ambient diffraction temperature: 229 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.4859 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No