Information card for entry 2214340

Structure parameters

• Common name: mesna
• Chemical name: Sodium 2-mercaptoethanesulfonate
• Formula: C2 H5 Na O3 S2
• Calculated formula: C2 H5 Na O3 S2
• SMILES: SCCS(=O)(=O)[O-].[Na+]
• Title of publication: Sodium 2-mercaptoethanesulfonate (mesna)
• Authors of publication: Bambagiotti-Alberti, Massimo; Bruni, Bruno; Di Vaira, Massimo; Giannellini, Valerio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o1796 - o1796
• a: 6.1458 ± 0.0003 Å
• b: 8.2749 ± 0.0004 Å
• c: 24.2995 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1235.77 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes