Information card for entry 7155233

Structure parameters

• Formula: C29 H15 B Cl2 F2 N2 S5
• Calculated formula: C29.005 H15 B Cl2 F2 N2 S5.005
• 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: 9.911 ± 0.0002 Å
• b: 24.3651 ± 0.0005 Å
• c: 12.2192 ± 0.0003 Å
• α: 90°
• β: 110.907 ± 0.001°
• γ: 90°
• Cell volume: 2756.45 ± 0.11 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.1135
• Weighted residual factors for significantly intense reflections: 0.2844
• Weighted residual factors for all reflections included in the refinement: 0.2958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No