Information card for entry 2211629

Structure parameters

• Common name: 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolinium 4-methoxybenzenesulfonate monohydrate
• Chemical name: 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolinium 4-methoxybenzenesulfonate monohydrate
• Formula: C26 H27 N O6 S
• Calculated formula: C26 H27 N O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(OC)cc1.O(c1ccc(/C=C/c2[n+](c3ccccc3cc2)C)cc1)C.O
• Title of publication: 2-[(<i>E</i>)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolinium 4-methoxybenzenesulfonate monohydrate
• Authors of publication: Suchada Chantrapromma; Pinanong Rodwatcharapiban; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5689 - o5691
• a: 14.6155 ± 0.0002 Å
• b: 8.3133 ± 0.0001 Å
• c: 19.3131 ± 0.0002 Å
• α: 90°
• β: 103.401 ± 0.001°
• γ: 90°
• Cell volume: 2282.71 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes