Information card for entry 2209072

Structure parameters

• Chemical name: 2-Methylpyridinium saccharinate
• Formula: C13 H12 N2 O3 S
• Calculated formula: C13 H12 N2 O3 S
• SMILES: S1(=O)(=O)N=C([O-])c2c1cccc2.[nH+]1c(cccc1)C
• Title of publication: 2-Methylpyridinium saccharinate
• Authors of publication: Wang, Zi-Liang; Li, Ming-Xue; Wei, Lin-Heng; Wang, Jing-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2171 - o2172
• a: 15.5187 ± 0.0013 Å
• b: 10.6596 ± 0.0009 Å
• c: 16.2842 ± 0.0013 Å
• α: 90°
• β: 107.553 ± 0.002°
• γ: 90°
• Cell volume: 2568.4 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes