Information card for entry 2209170

Structure parameters

• Chemical name: Pyridinium saccharinate
• Formula: C12 H10 N2 O3 S
• Calculated formula: C12 H10 N2 O3 S
• SMILES: S1(=O)(=O)N=C([O-])c2c1cccc2.[nH+]1ccccc1
• Title of publication: Pyridinium 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: o2274 - o2275
• a: 7.4677 ± 0.0007 Å
• b: 12.9605 ± 0.0012 Å
• c: 14.1895 ± 0.0013 Å
• α: 65.176 ± 0.001°
• β: 74.752 ± 0.002°
• γ: 78.103 ± 0.002°
• Cell volume: 1195.35 ± 0.19 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes