Information card for entry 7155227

Structure parameters

• Formula: C9 B Br6.13 Cl0.87 F2 N2
• Calculated formula: C9 B Br6.1257 Cl0.8743 F2 N2
• 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: 8.4388 ± 0.0003 Å
• b: 8.4196 ± 0.0002 Å
• c: 21.5892 ± 0.0006 Å
• α: 90°
• β: 99.574 ± 0.002°
• γ: 90°
• Cell volume: 1512.58 ± 0.08 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No