Information card for entry 2214401

Structure parameters

• Common name: dimesna
• Chemical name: poly[[di-μ-aqua-μ~4~-[2,2'-dithiobis(ethanesulfonato)]-disodium(I)] monohydrate]
• Formula: C4 H14 Na2 O9 S4
• Calculated formula: C4 H14 Na2 O9 S4
• SMILES: S(=O)(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+].O.O.O
• Title of publication: Disodium 2,2'-dithiobis(ethanesulfonate) trihydrate (dimesna trihydrate)
• Authors of publication: Bambagiotti-Alberti, Massimo; Bartolucci, Gianluca; Bruni, Bruno; Di Vaira, Massimo; Passaponti, Maurizio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1948 - m1948
• a: 5.7328 ± 0.0002 Å
• b: 10.9152 ± 0.0004 Å
• c: 11.2665 ± 0.0004 Å
• α: 90°
• β: 97.106 ± 0.004°
• γ: 90°
• Cell volume: 699.58 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 a 1
• Hall space group symbol: P -2ya
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes