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Information card for entry 2300678
Preview
| Coordinates | 2300678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | xylitol |
|---|---|
| Formula | C5 H12 O5 |
| Calculated formula | C5 H12 O5 |
| SMILES | OC[C@H](O)C(O)[C@H](O)CO |
| Title of publication | The advanced treatment of hydrogen bonding in quantum crystallography |
| Authors of publication | Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2021 |
| Journal volume | 54 |
| Journal issue | 3 |
| a | 8.264 ± 0.004 Å |
| b | 8.901 ± 0.002 Å |
| c | 8.9223 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 656.3 ± 0.4 Å3 |
| Cell temperature | 122.4 ± 0.5 K |
| Ambient diffraction temperature | 122.4 ± 0.5 K |
| Number of distinct elements | 3 |
| 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 | 0.0173 |
| Residual factor for significantly intense reflections | 0.0173 |
| Weighted residual factors for all reflections | 0.0147 |
| Weighted residual factors for significantly intense reflections | 0.0147 |
| Weighted residual factors for all reflections included in the refinement | 0.0125 |
| Goodness-of-fit parameter for all reflections | 0.7156 |
| Goodness-of-fit parameter for significantly intense reflections | 0.7156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.646 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300678.cif |
| 264619 | 2021-04-28 | cif/ hkl/ Adding structures of 2300678 via cif-deposit CGI script. |
2300678.cif |
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Users of the data should acknowledge the original authors of the
structural data.