Information card for entry 4002963

Structure parameters

• Formula: C85 H53 Cl8 N7
• Calculated formula: C84.75 H52.5 Cl8 N7
• SMILES: N12c3c4cc(cc3C(c3cc(cc(c13)C(c1cc(cc(c21)C4(c1ccccc1)c1ccccc1)c1c(cc(cc1)C#N)C#N)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C#N)C#N)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C#N)C#N.ClCCl.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: 13.5152 ± 0.0009 Å
• b: 15.9168 ± 0.0011 Å
• c: 16.6423 ± 0.0011 Å
• α: 85.84 ± 0.003°
• β: 81.097 ± 0.003°
• γ: 87.662 ± 0.003°
• Cell volume: 3526 ± 0.4 ų
• Cell temperature: 120 ± 2 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: 0.0777
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No