Information card for entry 4035808

Structure parameters

• Formula: C29 H20 B F6 N2 S2
• Calculated formula: C29 H21 B F6 N2 S2
• SMILES: S(c1n2c(c(c1C)C)C=c1[n](c(Sc3ccc(cc3)C)c3c1c(F)c(F)c(F)c3F)[B]2(F)F)c1ccc(cc1)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: 14.0984 ± 0.0013 Å
• b: 7.4733 ± 0.0004 Å
• c: 30.328 ± 0.003 Å
• α: 90°
• β: 102.619 ± 0.007°
• γ: 90°
• Cell volume: 3118.2 ± 0.5 ų
• Cell temperature: 110 ± 0.5 K
• Ambient diffraction temperature: 110 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.1728
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.2761
• Weighted residual factors for all reflections included in the refinement: 0.3126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No