Information card for entry 2213208

Structure parameters

• Chemical name: 2-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium 4-bromobenzenesulfonate
• Formula: C25 H22 Br N O5 S
• Calculated formula: C25 H22 Br N O5 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.Oc1c(OC)cc(/C=C/c2[n+](c3ccccc3cc2)C)cc1
• Title of publication: 2-[(<i>E</i>)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium 4-bromobenzenesulfonate
• Authors of publication: Suchada Chantrapromma; Boonwasana Jindawong; Hoong-Kun Fun; P. S. Patil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2124 - o2126
• a: 7.942 ± 0.003 Å
• b: 6.751 ± 0.002 Å
• c: 21.964 ± 0.008 Å
• α: 90°
• β: 108.861 ± 0.012°
• γ: 90°
• Cell volume: 1114.4 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes