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Information card for entry 2019352
Preview
| Coordinates | 2019352.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 | Modeling of the nuclear parameters for H atoms in X-ray charge-density studies |
| Authors of publication | Madsen, Anders Østergaard; Sørensen, Henning Osholm; Flensburg, Claus; Stewart, Robert F.; Larsen, Sine |
| Journal of publication | Acta Crystallographica Section A Foundations of Crystallography |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 6 |
| Pages of publication | 550 - 561 |
| 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 | 0.0151 |
| Weighted residual factors for all reflections included in the refinement | 0.0125 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019352.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019352.cif |
| 99286 | 2014-01-30 | cif/ Adding structures of 2019352 via cif-deposit CGI script. |
2019352.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.