Information card for entry 2242486

Structure parameters

• Common name: barium acesulafame monohydrate
• Chemical name: Aquabis(μ~3~-6-methyl-2,2-dioxo-1,2λ^6^,3-oxathiazin-4-olato)barium(II)
• Formula: C8 H10 Ba N2 O9 S2
• Calculated formula: C8 H10 Ba N2 O9 S2
• SMILES: [Ba+2].[O-]C1=NS(=O)(=O)OC(=C1)C.[O-]C1=NS(=O)(=O)OC(=C1)C.O
• Title of publication: Crystal structure of strontium and barium acesulafame (6-methyl-4-oxo-4<i>H</i>-1,2,3-oxathiazin-3-ide 2,2-dioxide)
• Authors of publication: Nazarenko, Alexander Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 698 - 702
• a: 8.2086 ± 0.0005 Å
• b: 18.8899 ± 0.0011 Å
• c: 9.8999 ± 0.0006 Å
• α: 90°
• β: 99.5197 ± 0.001°
• γ: 90°
• Cell volume: 1513.94 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes