Information card for entry 1571529

Structure parameters

• Formula: C50 H49 N3 O4
• Calculated formula: C50 H49 N3 O4
• SMILES: O=C1N(C(=O)c2c3c1cc1n(c4ccc(N5c6ccccc6C(c6ccccc56)(C)C)cc4c1c3ccc2)CCCC)c1c(cc(cc1C)C)C.O(CC)C(=O)C
• Title of publication: An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
• Authors of publication: Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 8404 - 8413
• a: 16.6094 ± 0.0006 Å
• b: 9.5173 ± 0.0003 Å
• c: 27.5112 ± 0.0009 Å
• α: 90°
• β: 104.757 ± 0.002°
• γ: 90°
• Cell volume: 4205.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1167
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No