Information card for entry 4027462

Structure parameters

• Chemical name: 7,7'-([2,2'-bithiophene]-5,5'-diyl)bis(3-(5-bromothiophen-2-yl)- 5,5-difluoro-2,8-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2] diazaborinin-6-ium-5-uide)
• Formula: C40 H30 B2 Br2 F4 N4 O0.5 S4
• Calculated formula: C38 H26 B2 Br2 F4 N4 S4
• SMILES: Brc1sc(c2c(cc3C=c4cc(c([n]4[B](F)(F)n23)c2sc(cc2)c2sc(c3c(cc4C=c5cc(c([n]5[B](F)(F)n34)c3sc(Br)cc3)C)C)cc2)C)C)cc1
• Title of publication: Oxidative Coupling of 1,7,8-Unsubstituted BODIPYs: Synthesis and Electrochemical and Spectroscopic Properties
• Authors of publication: Arnaud Poirel; Antoinette De Nicola; Pascal Retailleau; Raymond Ziessel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7512 - 7525
• a: 29.821 ± 0.003 Å
• b: 13.0253 ± 0.0012 Å
• c: 11.3123 ± 0.001 Å
• α: 90°
• β: 108.2 ± 0.008°
• γ: 90°
• Cell volume: 4174.2 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.257
• Weighted residual factors for all reflections included in the refinement: 0.3144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No