Information card for entry 2005141

Structure parameters

• Chemical name: Sodium 1,12-dodecylene disulfate hydrate
• Formula: C12 H25.33 Na2 O8.67 S2
• Calculated formula: C12 H25.3333 Na2 O8.66667 S2
• SMILES: [Na+].O=S([O-])(OCCCCCCCCCCCCOS(=O)(=O)[O-])=O.[Na+].O
• Title of publication: Sodium 1,12-Dodecylene Disulfate Hydrate
• Authors of publication: Rudert, R.; Czichocki, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1670 - 1673
• a: 7.087 ± 0.002 Å
• b: 10.2878 ± 0.0015 Å
• c: 19.539 ± 0.003 Å
• α: 88.82 ± 0.012°
• β: 85.49 ± 0.02°
• γ: 72.92 ± 0.02°
• Cell volume: 1357.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.162
• Weighted residual factors for significantly intense reflections: 0.1366
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No