Information card for entry 2211662

Structure parameters

• Common name: 2-(4-Hydroxystyryl)-1-methylpyridinium 4-bromobenzenesulfonate
• Chemical name: 2-(4-Hydroxystyryl)-1-methylpyridinium 4-bromobenzenesulfonate
• Formula: C20 H18 Br N O4 S
• Calculated formula: C20 H18 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.[n+]1(ccccc1/C=C/c1ccc(O)cc1)C
• Title of publication: 2-(4-Hydroxystyryl)-1-methylpyridinium 4-bromobenzenesulfonate
• Authors of publication: Suchada Chantrapromma; Pumsak Ruanwas; Hoong-Kun Fun; P. S. Patil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5494 - o5496
• a: 6.2827 ± 0.0001 Å
• b: 19.5377 ± 0.0003 Å
• c: 7.5025 ± 0.0001 Å
• α: 90°
• β: 95.923 ± 0.001°
• γ: 90°
• Cell volume: 916.01 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes