Information card for entry 2219767

Structure parameters

• Chemical name: sodium 2-mercaptoethanesulfonate monohydrate
• Formula: C2 H7 Na O4 S2
• Calculated formula: C2 H7 Na O4 S2
• SMILES: SCCS(=O)(=O)[O-].[Na+].O
• Title of publication: Sodium 2-mercaptoethanesulfonate monohydrate (coenzyme M sodium salt monohydrate)
• Authors of publication: Mayr, Stefan; Günther, Detlef; Jaun, Bernhard; Schweizer, W. Bernd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1476 - m1477
• a: 23.4301 ± 0.0008 Å
• b: 5.0324 ± 0.0002 Å
• c: 6.1254 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 722.24 ± 0.04 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes