Information card for entry 2238927

Structure parameters

• Chemical name: 2-[(<i>E</i>)-2-(4-Hydroxy-3-methoxyphenyl)ethenyl]-1-methylpyridinium 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.O(c1cc(/C=C/c2[n+](cccc2)C)ccc1O)C.O
• Title of publication: 2-[(<i>E</i>)-2-(4-Hydroxy-3-methoxyphenyl)ethenyl]-1-methylpyridinium 4-bromobenzenesulfonate monohydrate
• Authors of publication: Chantrapromma, Suchada; Boonnak, Nawong; Jindawong, Boonwasana; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1851 - o1852
• a: 9.8201 ± 0.0013 Å
• b: 10.3315 ± 0.0014 Å
• c: 12.4914 ± 0.0017 Å
• α: 99.898 ± 0.002°
• β: 111.134 ± 0.002°
• γ: 107.042 ± 0.002°
• Cell volume: 1074 ± 0.3 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: 0.055
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No