Information card for entry 2220496

Structure parameters

• Chemical name: 1-(Phthalimidomethyl)pyridinium <i>p</i>-toluenesulfonate
• Formula: C21 H18 N2 O5 S
• Calculated formula: C21 H18 N2 O5 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.O=C1N(C(=O)c2c1cccc2)C[n+]1ccccc1
• Title of publication: 1-(Phthalimidomethyl)pyridinium <i>p</i>-toluenesulfonate
• Authors of publication: Bartholomä, Mark Daniel; Ouellette, Wayne; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o61
• a: 7.6944 ± 0.0005 Å
• b: 33.626 ± 0.002 Å
• c: 7.9426 ± 0.0005 Å
• α: 90°
• β: 116.416 ± 0.001°
• γ: 90°
• Cell volume: 1840.4 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes