Information card for entry 2023369

Structure parameters

• Chemical name: Poly[[diaqua(μ~4~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)potassium] hemihydrate]
• Formula: C7 H10 Cl K N3 O6.5 S2
• Calculated formula: C7 H10 Cl K N3 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: 18.3139 ± 0.0002 Å
• b: 7.3622 ± 0.0001 Å
• c: 19.967 ± 0.0002 Å
• α: 90°
• β: 99.734 ± 0.001°
• γ: 90°
• Cell volume: 2653.4 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0219
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No