Information card for entry 4035805

Structure parameters

• Formula: C15 H9 B F6 N2
• Calculated formula: C15 H9 B F6 N2
• SMILES: F[B]1(F)[n]2cc(c(c2=Cc2n1cc1c2c(F)c(F)c(F)c1F)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: 7.5477 ± 0.0004 Å
• b: 8.0801 ± 0.0004 Å
• c: 11.7891 ± 0.0006 Å
• α: 94.924 ± 0.003°
• β: 106.559 ± 0.003°
• γ: 96.266 ± 0.003°
• Cell volume: 679.86 ± 0.06 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No