Information card for entry 4002964

Structure parameters

• Formula: C48 H30 F18 N4
• Calculated formula: C48 H30 F18 N4
• SMILES: FC(F)(F)c1ncc(c(c1)C(F)(F)F)c1cc2C(C)(C)c3cc(c4cnc(cc4C(F)(F)F)C(F)(F)F)cc4C(C)(C)c5cc(c6cnc(cc6C(F)(F)F)C(F)(F)F)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: 8.8469 ± 0.0004 Å
• b: 14.7416 ± 0.0007 Å
• c: 17.2028 ± 0.0008 Å
• α: 78.926 ± 0.0016°
• β: 75.5208 ± 0.0016°
• γ: 78.6689 ± 0.0016°
• Cell volume: 2105.66 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No