Information card for entry 1567499

Structure parameters

• Chemical name: 6-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2-(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2,6-dimethylphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
• Formula: C63.4 H61 N3 O2
• Calculated formula: C63.4 H61 N3 O2
• Title of publication: Tandem rigidification and π-extension as a key tool for the development of a narrow linewidth yellow hyperfluorescent OLED system
• Authors of publication: Bartkowski, Krzysztof; Zimmermann Crocomo, Paola; Kochman, Michał Andrzej; Kumar, Dharmandra; Kubas, Adam; Data, Przemysław; Lindner, Marcin
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 11.8808 ± 0.0012 Å
• b: 10.3821 ± 0.001 Å
• c: 42.031 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5184.4 ± 0.9 ų
• Cell temperature: 130 ± 0.5 K
• Ambient diffraction temperature: 130 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.2877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No