Information card for entry 4035806

Structure parameters

• Formula: C42 H26 B2 F12 N6
• Calculated formula: C42 H26 B2 F12 N6
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=Cc2c3c(c(F)c(c(c3c(n12)Nc1ccccc1)F)F)F)C)C)c1c(c(c2C=c3c4c(c(F)c(F)c(F)c4c([n]3[B](F)(F)n12)Nc1ccccc1)F)C)C
• 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: 22.7561 ± 0.0011 Å
• b: 9.3087 ± 0.0004 Å
• c: 20.1701 ± 0.0009 Å
• α: 90°
• β: 100.347 ± 0.004°
• γ: 90°
• Cell volume: 4203.1 ± 0.3 ų
• Cell temperature: 110 ± 0.5 K
• Ambient diffraction temperature: 110 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No