Information card for entry 7132336

Structure parameters

• Formula: C20 H15 B F2 N2
• Calculated formula: C20 H15 B F2 N2
• SMILES: Cc1c2c(c3C(=c4ccc[n]4[B](F)(F)n13)c1ccccc1)cccc2
• Title of publication: Access to isoindole-derived BODIPYs by an aminopalladation cascade
• Authors of publication: von Köller, Heinrich; Geffers, Finn; Kalvani, Pedram; Foraita, Adrian; Loß, Patrick-Eric; Butschke, Burkhard; Jones, P. G.; Werz, Daniel B.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 11.2668 ± 0.0003 Å
• b: 15.3965 ± 0.0004 Å
• c: 9.5029 ± 0.0003 Å
• α: 90°
• β: 106.696 ± 0.003°
• γ: 90°
• Cell volume: 1578.97 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No