Information card for entry 2209662

Structure parameters

• Common name: 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylquinolinium 4-bromobenzenesulfonate
• Chemical name: 2-[(E)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolinium 4-bromobenzenesulfonate
• Formula: C25 H22 Br N O4 S
• Calculated formula: C25 H22 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.[n+]1(c(/C=C/c2ccc(OC)cc2)ccc2ccccc12)C
• Title of publication: 2-[(<i>E</i>)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolinium 4-bromobenzenesulfonate
• Authors of publication: Hoong-Kun Fun; Pinanong Rodwatcharapiban; Boonwasana Jindawong; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2725 - o2727
• a: 7.1945 ± 0.0001 Å
• b: 15.1542 ± 0.0002 Å
• c: 19.6438 ± 0.0003 Å
• α: 90°
• β: 90.96 ± 0.001°
• γ: 90°
• Cell volume: 2141.4 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes