Information card for entry 4118801

Structure parameters

• Chemical name: 5,5-difluoro-3-((E)-2-(4'-hexyl-[2,2'-bithiophen]-5-yl)vinyl)-7- ((E)-2-(5-hexyl-[2,3'-bithiophen]-5'-yl) vinyl)-10-(4-iodophenyl)-1,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f] [1,3,2]diazaborinin-4-ium-5-uide
• Formula: C49 H50 B F2 I N2 S4
• Calculated formula: C49 H50 B F2 I N2 S4
• SMILES: Ic1ccc(C2=c3[n](c(cc3C)/C=C/c3sc(cc3)c3sc(cc3)CCCCCC)[B](F)(F)n3c(cc(c23)C)/C=C/c2sc(cc2)c2sc(cc2)CCCCCC)cc1
• Title of publication: High-Performance Solution-Processed Solar Cells and Ambipolar Behavior in Organic Field-Effect Transistors with Thienyl-BODIPY Scaffoldings
• Authors of publication: Thomas Bura; Nicolas Leclerc; Sadiara Fall; Patrick Lévêque; Thomas Heiser; Pascal Retailleau; Sandra Rihn; Antoine Mirloup; Raymond Ziessel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17404 - 17407
• a: 12.0762 ± 0.0008 Å
• b: 13.2664 ± 0.0008 Å
• c: 15.0653 ± 0.0011 Å
• α: 80.999 ± 0.006°
• β: 71.602 ± 0.005°
• γ: 83.461 ± 0.006°
• Cell volume: 2256.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No