Information card for entry 2012108

Structure parameters

• Formula: C22 H25 N3 O3 S
• Calculated formula: C22 H25 N3 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.N(C)(C)c1ccc(/N=C/c2cc[n+](cc2)C)cc1
• Title of publication: <i>trans</i>-4-[(4-Dimethylaminophenyl)iminomethyl]-<i>N</i>-methylpyridinium <i>para</i>-toluenesulfonate
• Authors of publication: Coe, Benjamin J.; Harris, James A.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 857 - 858
• a: 7.0956 ± 0.0014 Å
• b: 19.035 ± 0.004 Å
• c: 15.312 ± 0.003 Å
• α: 90°
• β: 100.61 ± 0.03°
• γ: 90°
• Cell volume: 2032.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes