Information card for entry 2205666

Structure parameters

• Common name: 4(4'-Hydroxy-3'-methoxystyryl)-1-methylpyridinium 4-bromobenzenesulfonate
• Chemical name: 4(4'-Hydroxy-3'-methoxystyryl)-1-methylpyridinium 4-bromobenzenesulfonate
• Formula: C21 H20 Br N O5 S
• Calculated formula: C21 H20 Br N O5 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.Oc1ccc(cc1OC)/C=C/c1cc[n+](cc1)C
• Title of publication: 4(4'-Hydroxy-3'-methoxystyryl)-1-methylpyridinium 4-bromobenzenesulfonate
• Authors of publication: Boonwasana Jindawong; Suchada Chantrapromma; Hoong-Kun Fun; Xiao-Lan Yu; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1340 - o1342
• a: 9.9319 ± 0.0007 Å
• b: 10.3666 ± 0.0008 Å
• c: 10.5606 ± 0.0008 Å
• α: 109.71 ± 0.01°
• β: 94.138 ± 0.001°
• γ: 98.458 ± 0.001°
• Cell volume: 1003.79 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes