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Information card for entry 2023368
Preview
| Coordinates | 2023368.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Poly[[μ-aqua-aqua(μ~3~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)sodium] hemihydrate] |
|---|---|
| Formula | C7 H10 Cl N3 Na O6.5 S2 |
| Calculated formula | C7 H10 Cl N3 Na O6.5 S2 |
| Title of publication | On the deprotonation of chlorothiazide |
| Authors of publication | Brydson, Rowan K. H.; Gray, Morven L.; Kennedy, Alan R.; O'Hara, Benjamin C.; Reid, Michael W.; Ugbolue, Ifeka |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 2 |
| Pages of publication | 102 - 108 |
| a | 8.3728 ± 0.0007 Å |
| b | 9.0819 ± 0.0008 Å |
| c | 9.6533 ± 0.0006 Å |
| α | 83.013 ± 0.006° |
| β | 74.055 ± 0.006° |
| γ | 70.189 ± 0.007° |
| Cell volume | 663.7 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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