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Information card for entry 7247641
Preview
Coordinates | 7247641.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Trifluoroethanol |
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Chemical name | 2,2,2-Trifluoroethanol |
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 | 4.654 ± 0.0003 Å |
b | 16.259 ± 0.0018 Å |
c | 8.577 ± 0.004 Å |
α | 90° |
β | 91.615 ± 0.013° |
γ | 90° |
Cell volume | 648.8 ± 0.3 Å3 |
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 | 0.1012 |
Residual factor for significantly intense reflections | 0.0781 |
Weighted residual factors for significantly intense reflections | 0.2013 |
Weighted residual factors for all reflections included in the refinement | 0.2327 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation wavelength | 0.4859 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
288810 (current) | 2024-01-06 | cif/ Updating files of 7247640, 7247641, 7247642 Original log message: Adding full bibliography for 7247640--7247642.cif. |
7247641.cif |
287230 | 2023-11-02 | cif/ Adding structures of 7247640, 7247641, 7247642 via cif-deposit CGI script. |
7247641.cif |
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