Information card for entry 2023368

Structure parameters

• 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 ų
• 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