Information card for entry 4027461

Structure parameters

• Chemical name: 5,5-difluoro-2,3,7,8-tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2] diazaborinin-6-ium-5-uide
• Formula: C13 H15 B F2 N2
• Calculated formula: C13 H15 B F2 N2
• SMILES: F[B]1(F)[n]2c(cc(c2C)C)=Cc2cc(c(C)n12)C
• 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: 14.048 ± 0.005 Å
• b: 6.393 ± 0.006 Å
• c: 14.113 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1267.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No