Information card for entry 2229704

Structure parameters

• Chemical name: 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2,4,6-trimethylbenzenesulfonate monohydrate
• Formula: C25 H32 N2 O4 S
• Calculated formula: C25 H32 N2 O4 S
• SMILES: S(=O)(=O)([O-])c1c(cc(cc1C)C)C.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C.O
• Title of publication: 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2,4,6-trimethylbenzenesulfonate monohydrate
• Authors of publication: Li, Yin; Zhang, Jian-Xiu; Fu, Pei-Zhen; Wu, Yi-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o823
• a: 8.1993 ± 0.0017 Å
• b: 9.669 ± 0.002 Å
• c: 15.247 ± 0.003 Å
• α: 87.806 ± 0.007°
• β: 75.805 ± 0.006°
• γ: 83.239 ± 0.005°
• Cell volume: 1163.7 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes