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Information card for entry 2108758
Preview
| Coordinates | 2108758.cif |
|---|---|
| Structure factors | 2108758.hkl |
| Original paper (by DOI) | HTML |
| Common name | Xylitol |
|---|---|
| Chemical name | (2<i>R</i>,3<i>R</i>,4<i>S</i>)-Pentane-1,2,3,4,5-pentol |
| Formula | C5 H12 O5 |
| Calculated formula | C5 H12 O5 |
| Title of publication | HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data |
| Authors of publication | Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| a | 8.2707 ± 0.0002 Å |
| b | 8.9022 ± 0.0002 Å |
| c | 8.9217 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 656.88 ± 0.03 Å3 |
| Cell temperature | 122.98 ± 0.1 K |
| Ambient diffraction temperature | 122.98 ± 0.1 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 | 0.0283 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261217 (current) | 2021-01-26 | cif/ hkl/ Adding structures of 2108757, 2108758, 2108759, 2108760, 2108761 via cif-deposit CGI script. |
2108758.cif 2108758.hkl |
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Users of the data should acknowledge the original authors of the
structural data.