Information card for entry 4514517

Structure parameters

• Formula: C56 H57 N3 O
• Calculated formula: C56 H57 N3 O
• SMILES: c12ccc(cc1c1cc(ccc1n2c1cc(cc(c1)C(=O)c1ccnc2ccccc12)n1c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Quinolinylmethanone-Based Thermally Activated Delayed Fluorescence Emitters and the Application in OLEDs: Effect of Intramolecular H-Bonding.
• Authors of publication: Thangaraji, Vasudevan; Rajamalli, Pachaiyappan; Jayakumar, Jayachandran; Huang, Min-Jie; Chen, Yu-Wei; Cheng, Chien-Hong
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 17128 - 17133
• a: 11.8629 ± 0.0016 Å
• b: 24.594 ± 0.004 Å
• c: 31.441 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9173 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No