Information card for entry 2227105

Structure parameters

• Chemical name: Calcium disodium hexathiodiphosphate(IV) octahydrate
• Formula: Ca H16 Na2 O8 P2 S6
• Calculated formula: Ca H16 Na2 O8 P2 S6
• SMILES: P(=S)([S-])(P(=S)([S-])[S-])[S-].[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].[Na+]
• Title of publication: Calcium disodium hexathiodiphosphate(IV) octahydrate
• Authors of publication: Ehrhardt, Claus; Gjikaj, Mimoza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: i54
• a: 14.702 ± 0.002 Å
• b: 9.3081 ± 0.0014 Å
• c: 14.052 ± 0.002 Å
• α: 90°
• β: 115.383 ± 0.011°
• γ: 90°
• Cell volume: 1737.3 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes