Information card for entry 2238785

Structure parameters

• Chemical name: 1-Methyl-4-[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium 4-bromobenzenesulfonate monohydrate
• Formula: C21 H22 Br N O6 S
• Calculated formula: C21 H22 Br N O6 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.Oc1cc(ccc1OC)/C=C/c1cc[n+](cc1)C.O
• Title of publication: 1-Methyl-4-[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium 4-bromobenzenesulfonate monohydrate
• Authors of publication: Chantrapromma, Suchada; Ruanwas, Pumsak; Jindawong, Boonwasana; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1623 - o1624
• a: 9.7426 ± 0.0007 Å
• b: 9.8821 ± 0.0007 Å
• c: 11.8356 ± 0.0008 Å
• α: 80.107 ± 0.001°
• β: 73.14 ± 0.001°
• γ: 83.297 ± 0.001°
• Cell volume: 1071.6 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0462
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No