Information card for entry 2211407

Structure parameters

• Common name: NDSB-195
• Chemical name: ethyldimethylammoniopropane sulfonate
• Formula: C7 H17 N O3 S
• Calculated formula: C7 H17 N O3 S
• SMILES: S(=O)(=O)([O-])CCC[N+](C)(C)CC
• Title of publication: 3-(Ethyldimethylammonio)propanesulfonate
• Authors of publication: Katarzyna D. Koclega; Maksymilian Chruszcz; Wladek Minor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5757 - o5759
• a: 12.369 ± 0.001 Å
• b: 11.964 ± 0.001 Å
• c: 12.844 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.7 ± 0.3 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes