Information card for entry 2219902

Structure parameters

• Chemical name: 1-Methyl-4-[(<i>E</i>)-2-(2-thienyl)ethenyl]pyridinium 4-methylbenzenesulfonate
• Formula: C19 H19 N O3 S2
• Calculated formula: C19 H19 N O3 S2
• SMILES: s1c(/C=C/c2cc[n+](cc2)C)ccc1.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: 1-Methyl-4-[(<i>E</i>)-2-(2-thienyl)ethenyl]pyridinium 4-methylbenzenesulfonate
• Authors of publication: Chantrapromma, Suchada; Ruanwas, Pumsak; Fun, Hoong-Kun; Karalai, Chatchanok
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2072 - o2073
• a: 9.2947 ± 0.0001 Å
• b: 9.6144 ± 0.0001 Å
• c: 10.779 ± 0.0001 Å
• α: 87.817 ± 0.001°
• β: 64.702 ± 0.001°
• γ: 88.712 ± 0.001°
• Cell volume: 870.213 ± 0.017 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes