Information card for entry 2225976

Structure parameters

• Chemical name: 1-Methyl-2-[(<i>E</i>)-2-(2-thienyl)ethenyl]quinolinium 4-bromobenzenesulfonate
• Formula: C22 H18 Br N O3 S2
• Calculated formula: C22 H18 Br N O3 S2
• SMILES: s1c(/C=C/c2[n+](c3ccccc3cc2)C)ccc1.Brc1ccc(S(=O)(=O)[O-])cc1
• Title of publication: 1-Methyl-2-[(<i>E</i>)-2-(2-thienyl)ethenyl]quinolinium 4-bromobenzenesulfonate
• Authors of publication: Fun, Hoong-Kun; Kobkeatthawin, Thawanrat; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1053 - o1054
• a: 7.9026 ± 0.0001 Å
• b: 18.8211 ± 0.0002 Å
• c: 13.4816 ± 0.0001 Å
• α: 90°
• β: 93.292 ± 0.001°
• γ: 90°
• Cell volume: 2001.89 ± 0.04 ų
• Cell temperature: 100 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: 0.0417
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes