Information card for entry 8105047

Structure parameters

• Formula: C6 H15 N O5 S
• Calculated formula: C6 H15 N O5 S
• SMILES: C(CO)[NH+](CCO)CCS(=O)(=O)[O-]
• Title of publication: Crystal structure of 2-(bis(2-hydroxyethyl)ammonio)ethane-1-sulfonate, C6H15NO5S
• Authors of publication: Wang, Baogang; Man, Xiaxia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 235
• Journal issue: 1
• Pages of publication: 167 - 168
• a: 15.167 ± 0.005 Å
• b: 6.422 ± 0.005 Å
• c: 10.969 ± 0.005 Å
• α: 90 ± 0.005°
• β: 117.407 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 948.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No