Information card for entry 4002962

Structure parameters

• Formula: C51 H33 F9 N4
• Calculated formula: C51 H33 F9 N4
• SMILES: FC(F)(F)c1c(ccc(C#N)c1)c1cc2C(C)(C)c3cc(c4c(C(F)(F)F)cc(C#N)cc4)cc4C(C)(C)c5cc(c6c(C(F)(F)F)cc(C#N)cc6)cc6C(C)(C)c(c1)c2N(c34)c56
• Title of publication: Delayed Blue Fluorescence via Upper-Triplet State Crossing from C‒C Bonded Donor‒Acceptor Charge Transfer Molecules with Azatriangulene Cores
• Authors of publication: Ward, Jonathan S.; Kukhta, Nadzeya A.; dos Santos, Paloma L.; Congrave, Daniel G.; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6684
• a: 11.597 ± 0.0006 Å
• b: 11.7168 ± 0.0007 Å
• c: 30.9436 ± 0.0017 Å
• α: 90°
• β: 94.632 ± 0.004°
• γ: 90°
• Cell volume: 4190.9 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No