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Information card for entry 7232872
Preview
| Coordinates | 7232872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 | 4.9159 ± 0.0007 Å |
| b | 8.8894 ± 0.0018 Å |
| c | 9.226 ± 0.003 Å |
| α | 111.71 ± 0.02° |
| β | 103.03 ± 0.02° |
| γ | 90.97 ± 0.01° |
| Cell volume | 362.68 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.4859 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232872.cif |
| 223666 | 2019-11-07 | cif/ Updating files of 7232872, 7232873 Original log message: Adding full bibliography for 7232872--7232873.cif. |
7232872.cif |
| 215766 | 2019-06-08 | cif/ Adding structures of 7232872, 7232873 via cif-deposit CGI script. |
7232872.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.