Information card for entry 2234395

Structure parameters

• Common name: sodium (<i>R</i>)-2-ammonio-3-sulfonatopropanoate monohydrate
• Chemical name: poly[[μ~4~-(<i>R</i>)-2-ammonio-3-sulfonatopropanoato]aquasodium]
• Formula: C3 H8 N Na O6 S
• Calculated formula: C3 H8 N Na O6 S
• SMILES: [Na+].C(=O)(C(CS(=O)(=O)[O-])[NH3+])[O-].O
• Title of publication: A redetermination of the structure of poly[[μ~4~-(<i>R</i>)-2-ammonio-3-sulfonatopropanoato]aquasodium], originally reported as poly[[μ~7~-<small>L</small>-cysteato(2{-})]disodium]
• Authors of publication: Brown, I. David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m393
• a: 5.7574 ± 0.0012 Å
• b: 11.875 ± 0.002 Å
• c: 11.691 ± 0.003 Å
• α: 90°
• β: 109.15 ± 0.03°
• γ: 90°
• Cell volume: 755.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes