Information card for entry 2237859

Structure parameters

• Common name: 4-[2-(4-Butoxyphenyl)ethenyl]-1-methylpyridinium tosylate
• Chemical name: 4-[2-(4-Butoxyphenyl)ethenyl]-1-methylpyridinium 4-methylbenzenesulfonate
• Formula: C25 H29 N O4 S
• Calculated formula: C25 H29 N O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.O(c1ccc(/C=C/c2cc[n+](cc2)C)cc1)CCCC
• Title of publication: 4-[2-(4-Butoxyphenyl)ethenyl]-1-methylpyridinium tosylate
• Authors of publication: Kumar, M. Krishna; Margret, S. Mabel; Chakkaravarthi, G.; Velmurugan, D.; Kumar, R. Mohan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o709
• a: 9.0884 ± 0.0006 Å
• b: 6.4559 ± 0.0005 Å
• c: 39.827 ± 0.003 Å
• α: 90°
• β: 95.404 ± 0.003°
• γ: 90°
• Cell volume: 2326.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes