Information card for entry 2015806

Structure parameters

• Common name: NDSB-256
• Chemical name: 3-(benzyldimethylammonio)propanesulfonate monohydrate
• Formula: C12 H21 N O4 S
• Calculated formula: C12 H21 N O4 S
• SMILES: S(=O)(=O)([O-])CCC[N+](C)(C)Cc1ccccc1.O
• 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: 12.628 ± 0.001 Å
• b: 11.209 ± 0.001 Å
• c: 9.982 ± 0.001 Å
• α: 90°
• β: 107.26 ± 0.004°
• γ: 90°
• Cell volume: 1349.3 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes