Information card for entry 2237004

Structure parameters

• Chemical name: 1-Methyl-4-(4-methylstyryl)pyridinium 4-methylbenzenesulfonate
• Formula: C22 H23 N O3 S
• Calculated formula: C22 H23 N O3 S
• SMILES: c1(cc[n+](cc1)C)/C=C/c1ccc(cc1)C.c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: 1-Methyl-4-(4-methylstyryl)pyridinium 4-methylbenzenesulfonate
• Authors of publication: Krishnakumar, M.; Sudhahar, S.; Silambarasan, A.; Chakkaravarthi, G.; Mohankumar, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3268
• a: 9.138 ± 0.0006 Å
• b: 6.4257 ± 0.0005 Å
• c: 33.884 ± 0.002 Å
• α: 90°
• β: 95.004 ± 0.004°
• γ: 90°
• Cell volume: 1982 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes