Information card for entry 2100329

Structure parameters

• Formula: Br H4 Na9 O20 S4
• Calculated formula: Br H4 Na9 O20 S4
• SMILES: [Br-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OO.OO
• Title of publication: Structures of Na~9~[SO~4~]~4~<i>X</i>·2H~2~O~2~, where <i>X</i> = Cl or Br, in which the halide anions orchestrate extended orientation sequences of H~2~O~2~ solvate molecules
• Authors of publication: Pritchard, Robin Gavin; Begum, Zubeda; Lau, Yuf Fai; Austin, Jonothan
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: 663 - 668
• a: 14.9126 ± 0.0005 Å
• b: 14.9126 ± 0.0005 Å
• c: 8.4052 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.2 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No