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Information card for entry 4510719
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Coordinates | 4510719.cif |
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Original paper (by DOI) | HTML |
Common name | potassium guaiacolsulfonate hemihydrate |
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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 |
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The link is: https://www.crystallography.net/4510719.html
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