Information card for entry 2201247

Structure parameters

• Chemical name: calcium sodium iminodisulfonate trihydrate
• Formula: Ca H6 N Na O9 S2
• Calculated formula: Ca H6 N Na O9 S2
• SMILES: [N-](S([O-])(=O)=O)S(=O)([O-])=O.[Ca+2].O.O.O.[Na+]
• Title of publication: Calcium sodium iminodisulphonate trihydrate, a product of flue-gas desulfurization
• Authors of publication: Folmer Fogh; Alan Hazell; Svend Erik Rasmussen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: i82 - i84
• a: 7.4416 ± 0.0003 Å
• b: 11.1779 ± 0.0004 Å
• c: 10.4536 ± 0.0004 Å
• α: 90°
• β: 104.431 ± 0.001°
• γ: 90°
• Cell volume: 842.11 ± 0.06 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes