Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514130
Preview
| Coordinates | 4514130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Magnesium hydrogen maleate |
|---|---|
| Formula | C8 H18 Mg O14 |
| Calculated formula | C8 H18 Mg O14 |
| SMILES | C(O)(=O)C=CC(=O)[O-].[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].C(O)(=O)C=CC(=O)[O-] |
| Title of publication | Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations |
| Authors of publication | Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2017 |
| Journal volume | 17 |
| Journal issue | 7 |
| Pages of publication | 3812 |
| a | 10.192 ± 0.002 Å |
| b | 11.756 ± 0.002 Å |
| c | 6.6189 ± 0.0013 Å |
| α | 90° |
| β | 103.66 ± 0.03° |
| γ | 90° |
| Cell volume | 770.6 ± 0.3 Å3 |
| Cell temperature | 25 K |
| Ambient diffraction temperature | 12 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for all reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.0458 |
| Weighted residual factors for all reflections included in the refinement | 0.0434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9999 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.85 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199568 (current) | 2017-08-05 | cif/ Updating files of 4514126, 4514127, 4514128, 4514129, 4514130, 4514131, 4514132, 4514133 Original log message: Adding full bibliography for 4514126--4514133.cif. |
4514130.cif |
| 197082 | 2017-06-01 | cif/ Adding structures of 4514130 via cif-deposit CGI script. |
4514130.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.