Information card for entry 4035807

Structure parameters

• Formula: C29 H15 B F12 N2
• Calculated formula: C29 H15 B F12 N2
• SMILES: F[B]1(F)[n]2c(c(c(c2=Cc2n1c(c1c2c(F)c(F)c(F)c1F)c1ccc(cc1)C(F)(F)F)C)C)c1ccc(cc1)C(F)(F)F
• Title of publication: Tetrafluorobenzo-Fused BODIPY: A Platform for Regioselective Synthesis of BODIPY Dye Derivatives.
• Authors of publication: Savoldelli, Andrea; Meng, Qianli; Paolesse, Roberto; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6498 - 6507
• a: 32.7756 ± 0.0017 Å
• b: 33.3988 ± 0.0018 Å
• c: 16.7223 ± 0.0009 Å
• α: 90°
• β: 120.683 ± 0.003°
• γ: 90°
• Cell volume: 15742.7 ± 1.5 ų
• Cell temperature: 105 ± 0.5 K
• Ambient diffraction temperature: 105 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1806
• Residual factor for significantly intense reflections: 0.1518
• Weighted residual factors for significantly intense reflections: 0.3601
• Weighted residual factors for all reflections included in the refinement: 0.3944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.555
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No