Information card for entry 2014554

Structure parameters

• Common name: calcium(II) thiosulphate hexahydrate
• Chemical name: calcium(II) thiosulfate hexahydrate
• Formula: Ca H12 O9 S2
• Calculated formula: Ca H12 O9 S2
• SMILES: [Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=S)(=O)O[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=S)(=O)[O-]
• Title of publication: Calcium and strontium thiosulfate, CaS~2~O~3~·6H~2~O and SrS~2~O~3~·5H~2~O
• Authors of publication: Held, Peter; Bohatý, Ladislav
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: i97 - i100
• a: 5.8204 ± 0.0004 Å
• b: 7.4391 ± 0.0007 Å
• c: 11.2946 ± 0.0008 Å
• α: 72.537 ± 0.006°
• β: 81.447 ± 0.006°
• γ: 87.282 ± 0.006°
• Cell volume: 461.31 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No