Information card for entry 2220881

Structure parameters

• Chemical name: (<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridinium 4-bromobenzenesulfonate
• Formula: C22 H23 Br N2 O3 S
• Calculated formula: C22 H23 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C
• Title of publication: (<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridinium 4-bromobenzenesulfonate
• Authors of publication: Chantrapromma, Suchada; Jansrisewangwong, Patcharaporn; Musor, Rusmeenee; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o217 - o218
• a: 10.3712 ± 0.0004 Å
• b: 10.9937 ± 0.0005 Å
• c: 17.9027 ± 0.0008 Å
• α: 90°
• β: 92.442 ± 0.003°
• γ: 90°
• Cell volume: 2039.37 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes