Information card for entry 2311434

Structure parameters

• Chemical name: (<i>E</i>)-2,6-Dibromo-4-{2-[1-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-perfluorooctyl)pyridinium-4-yl]ethenyl}phenolate methanol disolvate
• Formula: C23 H20 Br2 F13 N O3
• Calculated formula: C23 H20 Br2 F13 N O3
• Title of publication: (<i>E</i>)-2,6-Di-bromo-4-{2-[1-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-perfluoro-oct-yl)pyridinium-4-yl]ethen-yl}phenolate methanol disolvate, a fluoro-ponytailed solvatochromic dye.
• Authors of publication: Fliri, Lukas; Partl, Gabriel; Gelbrich, Thomas; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1526 - 1529
• a: 22.2362 ± 0.0007 Å
• b: 6.7922 ± 0.0018 Å
• c: 18.9098 ± 0.0005 Å
• α: 90°
• β: 103.989 ± 0.003°
• γ: 90°
• Cell volume: 2771.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0556
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No