Information card for entry 1558275

Structure parameters

• Formula: C22 H30 B2 F8 N2 O2
• Calculated formula: C22 H30 B2 F8 N2 O2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O[C@@H]([C@H]1[N+]2(CC[C@@H](C1)[C@H](C2)C=C)C)c1cc[n+](c2ccc(OC)cc12)C
• Title of publication: Modulation of Charge Transfer by N-Alkylation to Control Photoluminescence Energy and Quantum Yield
• Authors of publication: Turley, Andrew; Danos, Andrew; Prlj, Antonio; Monkman, Andrew P.; Curchod, Basile; McGonigal, Paul R.; Etherington, Marc Kenneth
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.6961 ± 0.0003 Å
• b: 10.2407 ± 0.0003 Å
• c: 23.6533 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2348.65 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No