Information card for entry 4002966

Structure parameters

• Formula: C80.5 H59 Cl11 N4
• Calculated formula: C81 H54 Cl6 N4
• SMILES: N12c3c4C(c5cc(cc(C(c6cc(cc(C(c3cc(c4)c3c(cccc3)C#N)(c3ccccc3)c3ccccc3)c16)c1c(cccc1)C#N)(c1ccccc1)c1ccccc1)c25)c1c(cccc1)C#N)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl
• 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: 13.2691 ± 0.0005 Å
• b: 17.2803 ± 0.0007 Å
• c: 17.4319 ± 0.0006 Å
• α: 83.5287 ± 0.0015°
• β: 71.3655 ± 0.0014°
• γ: 75.6091 ± 0.0014°
• Cell volume: 3666.2 ± 0.2 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: 0.0802
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No