Information card for entry 1517884

Structure parameters

• Formula: C36 H18 B F18 N
• Calculated formula: C36 H18 B F18 N
• SMILES: FC(F)(F)c1c(B(c2c(cc(cc2C(F)(F)F)C(F)(F)F)C(F)(F)F)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(cc(C(F)(F)F)c1)C(F)(F)F
• Title of publication: Optical and electronic properties of air-stable organoboron compounds with strongly electron-accepting bis(fluoromesityl)boryl groups
• Authors of publication: Zhang, Zuolun; Edkins, Robert M.; Nitsch, Jörn; Fucke, Katharina; Steffen, Andreas; Longobardi, Lauren E.; Stephan, Douglas W.; Lambert, Christoph; Marder, Todd B.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 308
• a: 23.5023 ± 0.0011 Å
• b: 23.5023 ± 0.0011 Å
• c: 25.182 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13909.5 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No