Information card for entry 4027460

Structure parameters

• Chemical name: 5,5-difluoro-2,8-dimethyl-3,7-di(thiophen-2-yl)-5H-dipyrrolo[1,2-c:2',1'-f] [1,3,2]diazaborinin-6-ium-5-uide
• Formula: C19 H15 B F2 N2 S2
• Calculated formula: C19 H15 B F2 N2 S2
• 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: 15.1 ± 0.002 Å
• b: 10.896 ± 0.001 Å
• c: 10.787 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1774.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No