Information card for entry 7155230

Structure parameters

• Formula: C27 H15 B Cl4 F2 N2
• Calculated formula: C27 H15 B Cl4 F2 N2
• SMILES: Clc1n2c(c(c1Cl)c1ccccc1)C(=c1[n](c(Cl)c(Cl)c1c1ccccc1)[B]2(F)F)c1ccccc1
• 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: 12.0397 ± 0.0003 Å
• b: 9.5581 ± 0.0002 Å
• c: 21.472 ± 0.0005 Å
• α: 90°
• β: 105.766 ± 0.001°
• γ: 90°
• Cell volume: 2377.97 ± 0.1 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: 0.0656
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No