Information card for entry 2217762

Structure parameters

• Chemical name: 1-Methyl-4-[(<i>E</i>)-2-(2-thienyl)ethenyl]pyridinium 4-chlorobenzenesulfonate
• Formula: C18 H16 Cl N O3 S2
• Calculated formula: C18 H16 Cl N O3 S2
• SMILES: s1c(/C=C/c2cc[n+](cc2)C)ccc1.S(=O)(=O)([O-])c1ccc(Cl)cc1
• Title of publication: 1-Methyl-4-[(<i>E</i>)-2-(2-thienyl)ethenyl]pyridinium 4-chlorobenzenesulfonate
• Authors of publication: Chantrapromma, Suchada; Laksana, Chotika; Ruanwas, Pumsak; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o574 - o575
• a: 7.3532 ± 0.0001 Å
• b: 14.025 ± 0.0002 Å
• c: 18.3755 ± 0.0002 Å
• α: 90°
• β: 111.232 ± 0.001°
• γ: 90°
• Cell volume: 1766.41 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0469
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes