Information card for entry 2015805

Structure parameters

• Common name: NDSB-201
• Chemical name: 3-(1-Pyridinio)propanesulfonate
• Formula: C8 H11 N O3 S
• Calculated formula: C8 H11 N O3 S
• SMILES: S(=O)(=O)([O-])CCC[n+]1ccccc1
• Title of publication: 3-(1-Pyridinio)propanesulfonate and 3-(benzyldimethylammonio)propanesulfonate monohydrate
• Authors of publication: Katarzyna D. Koclega; Maksymilian Chruszcz; Anna Gawlicka-Chruszcz; Marcin Cymborowski; Wladek Minor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o114 - o116
• a: 5.699 ± 0.001 Å
• b: 7.428 ± 0.001 Å
• c: 20.053 ± 0.002 Å
• α: 90°
• β: 93.384 ± 0.007°
• γ: 90°
• Cell volume: 847.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes