Information card for entry 1567500

Structure parameters

• Chemical name: 6-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2-(2,6-diisopropylphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
• Formula: C44 H46 N2 O2
• Calculated formula: C44 H46 N2 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: 17.2674 ± 0.0006 Å
• b: 9.762 ± 0.0003 Å
• c: 22.2538 ± 0.0007 Å
• α: 90°
• β: 108.27 ± 0.003°
• γ: 90°
• Cell volume: 3562.1 ± 0.2 ų
• Cell temperature: 99.95 ± 0.16 K
• Ambient diffraction temperature: 99.95 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0543
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No