Information card for entry 2008526

Structure parameters

• Formula: C13 H15 F3 Na2 O11 S2
• Calculated formula: C13 H15 F3 Na2 O11 S2
• SMILES: [Na+].[Na+].S(=O)(=O)([O-])c1cc(ccc1F)C(=O)c1ccc(F)c(S(=O)(=O)[O-])c1.F.O.O.O.O
• Title of publication: Disodium 4,4'-difluoro-3,3'-carbonyldibenzenesulfonate hydrofluoride tetrahydrate
• Authors of publication: Wang, Feng; Qi, Yinghua; Chen, Tianlu; Xing, Yan; Lin, Yonghua; Xu, Jiping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 871 - 873
• a: 13.702 ± 0.003 Å
• b: 14.167 ± 0.003 Å
• c: 10.598 ± 0.002 Å
• α: 90°
• β: 97.34 ± 0.03°
• γ: 90°
• Cell volume: 2040.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.1216
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No