Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518440
Preview
| Coordinates | 1518440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | α-D-glucose, Phase I |
|---|---|
| Chemical name | α-D-glucopyranose, Phase I |
| Formula | C6 H12 O6 |
| Calculated formula | C6 H12 O6 |
| SMILES | [C@H]1([C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O |
| Title of publication | Transformable H-bonds and conformation in compressed glucose |
| Authors of publication | Patyk, Ewa; Katrusiak, Andrzej |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 1991 |
| a | 10.04 ± 0.002 Å |
| b | 14.796 ± 0.003 Å |
| c | 4.3879 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 651.8 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 4200000 kPa |
| 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518440.cif |
| 133116 | 2015-03-06 | cif/ Updating files of 1518432, 1518433, 1518434, 1518435, 1518436, 1518437, 1518438, 1518439, 1518440, 1518441, 1518442, 1518443, 1518444, 1518445, 1518446 Original log message: Adding full bibliography for 1518432--1518446.cif. |
1518440.cif |
| 128766 | 2014-12-16 | cif/ Adding structures of 1518432, 1518433, 1518434, 1518435, 1518436, 1518437, 1518438, 1518439, 1518440, 1518441, 1518442, 1518443, 1518444, 1518445, 1518446 via cif-deposit CGI script. |
1518440.cif |
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.