Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108776
Preview
| Coordinates | 2108776.cif |
|---|---|
| Structure factors | 2108776.hkl |
| Original paper (by DOI) | HTML |
| Common name | xylitol |
|---|---|
| Formula | C5 H12 O5 |
| Calculated formula | C5 H12 O5 |
| SMILES | O[C@H](C(O)[C@H](O)CO)CO |
| Title of publication | Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol |
| Authors of publication | Safari, Fatemeh; Katrusiak, Andrzej |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| a | 8.204 ± 0.002 Å |
| b | 8.854 ± 0.002 Å |
| c | 8.6809 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 630.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 0.5 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262343 (current) | 2021-03-02 | cif/ hkl/ Adding structures of 2108772, 2108773, 2108774, 2108775, 2108776, 2108777, 2108778, 2108779, 2108780, 2108781, 2108782 via cif-deposit CGI script. |
2108776.cif 2108776.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.