Information card for entry 2223777

Structure parameters

• Chemical name: 2-[(<i>N</i>-Benzyl-4-methylbenzenesulfonamido)methyl]pyridinium nitrate
• Formula: C20 H21 N3 O5 S
• Calculated formula: C20 H21 N3 O5 S
• SMILES: S(=O)(=O)(N(Cc1[nH+]cccc1)Cc1ccccc1)c1ccc(cc1)C.O=N(=O)[O-]
• Title of publication: 2-[(<i>N</i>-Benzyl-4-methylbenzenesulfonamido)methyl]pyridinium nitrate
• Authors of publication: Li, Jiang-Sheng; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2814
• a: 7.6852 ± 0.0015 Å
• b: 9.811 ± 0.002 Å
• c: 13.24 ± 0.003 Å
• α: 104.26 ± 0.03°
• β: 91.82 ± 0.03°
• γ: 95.64 ± 0.02°
• Cell volume: 961.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes