Information card for entry 7155229

Structure parameters

• Formula: C9 B Br2 Cl5 F2 N2
• Calculated formula: C9 B Br2 Cl5 F2 N2
• SMILES: Brc1c(Cl)c(Cl)n2c1C(Cl)=c1[n](c(Cl)c(Cl)c1Br)[B]2(F)F
• Title of publication: Synthesis and regioselective functionalization of perhalogenated BODIPYs.
• Authors of publication: Zhao, Ning; Xuan, Sunting; Byrd, Brandon; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 6184 - 6188
• a: 8.775 ± 0.002 Å
• b: 9.17 ± 0.003 Å
• c: 9.71 ± 0.003 Å
• α: 98.378 ± 0.017°
• β: 106.86 ± 0.02°
• γ: 105.71 ± 0.02°
• Cell volume: 698.2 ± 0.4 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No