Information card for entry 4035809

Structure parameters

• Formula: C29 H21 B F6 N2 S2
• Calculated formula: C29 H21 B F6 N2 S2
• 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: 12.6276 ± 0.0005 Å
• b: 14.8535 ± 0.0007 Å
• c: 16.4118 ± 0.0008 Å
• α: 112.252 ± 0.003°
• β: 94.497 ± 0.003°
• γ: 95.789 ± 0.003°
• Cell volume: 2811.7 ± 0.2 ų
• Cell temperature: 105 ± 0.5 K
• Ambient diffraction temperature: 105 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No