Information card for entry 2023370

Structure parameters

• Chemical name: Poly[[aqua(μ~5~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)caesium]
• Formula: C7 H7 Cl Cs N3 O5 S2
• Calculated formula: C7 H7 Cl Cs N3 O5 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: 7.7126 ± 0.00001 Å
• b: 9.0593 ± 0.00001 Å
• c: 10.1381 ± 0.00001 Å
• α: 93.976 ± 0.0001°
• β: 107.539 ± 0.0001°
• γ: 107.8 ± 0.0001°
• Cell volume: 632.841 ± 0.0014 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: 0.0358
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No