Information card for entry 2229444

Structure parameters

• Chemical name: 2-Amino-1-(3-sulfonatopropyl)pyridinium monohydrate
• Formula: C8 H14 N2 O4 S
• Calculated formula: C8 H14 N2 O4 S
• SMILES: S(=O)(=O)([O-])CCC[n+]1ccccc1N.O
• Title of publication: 2-Amino-1-(3-sulfonatopropyl)pyridinium monohydrate
• Authors of publication: Adam, Farook; Ali, Tammar H.; Kueh, Chien-Wen; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o580
• a: 9.0771 ± 0.0003 Å
• b: 16.6307 ± 0.0007 Å
• c: 7.4393 ± 0.0003 Å
• α: 90°
• β: 112.794 ± 0.001°
• γ: 90°
• Cell volume: 1035.32 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0314
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes