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Information card for entry 7245600
Preview
| Coordinates | 7245600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C H4 O |
|---|---|
| Calculated formula | C H4 O |
| SMILES | OC |
| Title of publication | The structure of methanol at 5.09 GPa: the fortuitous formation of a new high-pressure phase |
| Authors of publication | Aldum, J. Collen; Jones, Isabelle; McGonigal, Paul R.; Spagnoli, Dino; Stapleton, Nicholas D.; Turner, Gemma F.; Moggach, Stephen A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 4.3989 ± 0.0019 Å |
| b | 11.809 ± 0.016 Å |
| c | 10.981 ± 0.005 Å |
| α | 90° |
| β | 126.69 ± 0.07° |
| γ | 90° |
| Cell volume | 457.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1061 |
| Residual factor for significantly intense reflections | 0.0858 |
| Weighted residual factors for significantly intense reflections | 0.2219 |
| Weighted residual factors for all reflections included in the refinement | 0.2442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278286 (current) | 2022-10-01 | cif/ Adding structures of 7245600 via cif-deposit CGI script. |
7245600.cif |
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Users of the data should acknowledge the original authors of the
structural data.