Information card for entry 2224911

Structure parameters

• Chemical name: 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium 4-bromobenzenesulfonate monohydrate
• Formula: C22 H24 Br N O5 S
• Calculated formula: C22 H24 Br N O5 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.O(c1ccc(/C=C/c2[n+](cccc2)C)cc1)CC.O
• Title of publication: 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium 4-bromobenzenesulfonate monohydrate
• Authors of publication: Fun, Hoong-Kun; Chanawanno, Kullapa; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o305 - o306
• a: 9.8022 ± 0.0005 Å
• b: 6.5162 ± 0.0003 Å
• c: 34.9982 ± 0.0017 Å
• α: 90°
• β: 105.102 ± 0.003°
• γ: 90°
• Cell volume: 2158.24 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0879
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes