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Information card for entry 8000469
Preview
| Coordinates | 8000469.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 | Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions |
| Authors of publication | Wieduwilt, Erna K.; Macetti, Giovanni; Genoni, Alessandro |
| Journal of publication | The Journal of Physical Chemistry Letters |
| Year of publication | 2020 |
| Pages of publication | 463 - 471 |
| a | 8.264 ± 0.004 Å |
| b | 8.901 ± 0.002 Å |
| c | 8.9223 ± 0.0014 Å |
| α | 90 ± 0° |
| β | 90 ± 0° |
| γ | 90 ± 0° |
| 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 | 0.018 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for all reflections | 0.013 |
| Weighted residual factors for significantly intense reflections | 0.013 |
| RFsqd | 0.0327 |
| Goodness-of-fit parameter for all reflections | 0.8238 |
| Goodness-of-fit parameter for significantly intense reflections | 0.8238 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000469.cif |
| 288574 | 2023-12-31 | Corrected the misspelt variants of the '_refine_ls_structure_factor_coef' data name in entries 1563482, 2108404, 2108413, 7226934, 7701296, 7701297, 8000469. |
8000469.cif |
| 260179 | 2020-12-29 | cif/ Adding structures of 8000469 via cif-deposit CGI script. |
8000469.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.