Information card for entry 2233428

Structure parameters

• Chemical name: 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 3,5-dicarboxybenzenesulfonate methanol monosolvate
• Formula: C25 H28 N2 O8 S
• Calculated formula: C25 H28 N2 O8 S
• SMILES: S(=O)(=O)([O-])c1cc(C(=O)O)cc(C(=O)O)c1.OC.N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)C
• Title of publication: 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 3,5-dicarboxybenzenesulfonate methanol monosolvate
• Authors of publication: Li, Liang; Cui, Huijuan; Yang, Zhou; Tao, Xutang; Yang, Huai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o281
• a: 7.5277 ± 0.0012 Å
• b: 10.5517 ± 0.0017 Å
• c: 16.467 ± 0.003 Å
• α: 106.75 ± 0.007°
• β: 97.504 ± 0.008°
• γ: 100.273 ± 0.008°
• Cell volume: 1209.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes