Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510719
Preview
| Coordinates | 4510719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | potassium guaiacolsulfonate hemihydrate |
|---|---|
| Chemical name | potassium 4-hydroxy-3-methoxybenzenesulfonate hemihydrate |
| Formula | C7 H8 K O5.5 S |
| Calculated formula | C7 H8 K O5.5 S |
| SMILES | [K+].O.[O-]S(=O)(=O)c1cc(c(cc1)O)OC |
| Title of publication | Solid-State Properties and Dehydration Behavior of the Active Pharmaceutical Ingredient Potassium Guaiacol-4-sulfonate |
| Authors of publication | Mahé, Nathalie; Nicolaï, Béatrice; Barrio, Maria; Perrin, Marc-Antoine; Do, Bernard; Tamarit, Josep-Lluis; Céolin, René; Rietveld, Ivo B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 3028 |
| a | 19.436 ± 0.0016 Å |
| b | 6.3452 ± 0.0005 Å |
| c | 16.264 ± 0.0014 Å |
| α | 90° |
| β | 97.156 ± 0.001° |
| γ | 90° |
| Cell volume | 1990.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273129 (current) | 2022-02-23 | cif/4 Fixing Z values and formulae |
4510719.cif |
| 179654 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07. |
4510719.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4510719.cif |
| 113129 | 2014-05-08 | cif/ Adding structures of 4510719 via cif-deposit CGI script. |
4510719.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.