Information card for entry 2217834

Structure parameters

• Chemical name: (E)-2-[4-(Dimethylamino)styryl]-1-methylquinolinium 4-methoxybenzenesulfonate monohydrate
• Formula: C27 H30 N2 O5 S
• Calculated formula: C27 H30 N2 O5 S
• SMILES: S(=O)(=O)([O-])c1ccc(OC)cc1.O.[n+]1(c2ccccc2ccc1/C=C/c1ccc(N(C)C)cc1)C
• Title of publication: (<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylquinolinium 4-methoxybenzenesulfonate monohydrate
• Authors of publication: Kobkeatthawin, Thawanrat; Ruanwas, Pumsak; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o642 - o643
• a: 14.6064 ± 0.0005 Å
• b: 10.4253 ± 0.0004 Å
• c: 19.5025 ± 0.0006 Å
• α: 90°
• β: 126.737 ± 0.002°
• γ: 90°
• Cell volume: 2379.94 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0687
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes