Information card for entry 2215751

Structure parameters

• Chemical name: Disodium 5,5'-diamino-2,2'-ethylenedibenzenesulfonate tetrahydrate
• Formula: C14 H20 N2 Na2 O10 S2
• Calculated formula: C14 H20 N2 Na2 O10 S2
• SMILES: C(=C\c1ccc(cc1S(=O)(=O)[O-])N)/c1c(cc(cc1)N)S(=O)(=O)[O-].[Na+].O.O.O.O.[Na+]
• Title of publication: Disodium 5,5'-diamino-2,2'-ethylenedibenzenesulfonate tetrahydrate
• Authors of publication: Dufresne, Stéphane; Gaultois, Michael; Skene, W. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2714 - m2714
• a: 8.1415 ± 0.0006 Å
• b: 18.6885 ± 0.0015 Å
• c: 6.323 ± 0.0005 Å
• α: 90°
• β: 99.86 ± 0.004°
• γ: 90°
• Cell volume: 947.85 ± 0.13 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes