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Information card for entry 8104914
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| Coordinates | 8104914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,6-difluorophenol |
|---|---|
| Chemical name | 2,6-difluorophenol |
| Formula | C6 H4 F2 O |
| Calculated formula | C6 H4 F2 O |
| SMILES | Fc1c(O)c(F)ccc1 |
| Title of publication | The crystal structure of 2,6-difluorophenol, C6H4F2O |
| Authors of publication | Manana, Pholani; Cuthbertson, Jarryd; Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 177 - 178 |
| a | 4.9287 ± 0.0005 Å |
| b | 10.1752 ± 0.0008 Å |
| c | 10.9156 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 547.42 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0264 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274068 (current) | 2022-03-29 | cif/ Adding structures of 8104914 via cif-deposit CGI script. |
8104914.cif |
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Users of the data should acknowledge the original authors of the
structural data.