Information card for entry 7017261

Structure parameters

• Common name: Sodium benzenethiosulfonate hemitrihydrate
• Formula: C6 H8 Na O3.5 S2
• Calculated formula: C6 H8 Na O3.5 S2
• SMILES: S=S(=O)([O-])c1ccccc1.[Na+].O.O
• Title of publication: Sodium thiosulfonate salts: Molecular and supramolecular structural features and solution radiolytic properties.
• Authors of publication: Fischmann, Adam J.; Spiccia, Leone
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12310 - 12319
• a: 26.688 ± 0.003 Å
• b: 6.4934 ± 0.0008 Å
• c: 11.113 ± 0.0013 Å
• α: 90°
• β: 103.873 ± 0.007°
• γ: 90°
• Cell volume: 1869.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No