Information card for entry 2221741

Structure parameters

• Chemical name: 2-[(<i>E</i>)-2-(1<i>H</i>-Indol-3-yl)ethenyl]-1-methylpyridinium 4-bromobenzenesulfonate
• Formula: C22 H19 Br N2 O3 S
• Calculated formula: C22 H19 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.[n+]1(ccccc1/C=C/c1c[nH]c2ccccc12)C
• Title of publication: 2-[(<i>E</i>)-2-(1<i>H</i>-Indol-3-yl)ethenyl]-1-methylpyridinium 4-bromobenzenesulfonate
• Authors of publication: Chantrapromma, Suchada; Kobkeatthawin, Thawanrat; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o950 - o951
• a: 7.5188 ± 0.0001 Å
• b: 13.3659 ± 0.0002 Å
• c: 20.267 ± 0.0003 Å
• α: 90°
• β: 98.85 ± 0.001°
• γ: 90°
• Cell volume: 2012.49 ± 0.05 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: 0.0542
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes