Information card for entry 2222380

Structure parameters

• Chemical name: 2-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-1-methylpyridinium 4-methoxybenzenesulfonate
• Formula: C21 H20 Cl N O4 S
• Calculated formula: C21 H20 Cl N O4 S
• SMILES: Clc1ccc(cc1)/C=C/c1[n+](cccc1)C.S(=O)(=O)([O-])c1ccc(OC)cc1
• Title of publication: 2-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-1-methylpyridinium 4-methoxybenzenesulfonate
• Authors of publication: Chanawanno, Kullapa; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1549 - o1550
• a: 15.2323 ± 0.0002 Å
• b: 14.2222 ± 0.0002 Å
• c: 17.9709 ± 0.0003 Å
• α: 90°
• β: 99.842 ± 0.001°
• γ: 90°
• Cell volume: 3835.86 ± 0.1 ų
• Cell temperature: 100 ± 2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes