Information card for entry 4514516

Structure parameters

• Formula: C56 H57 N3 O
• Calculated formula: C56 H57 N3 O
• SMILES: O=C(c1cc(n2c3ccc(C(C)(C)C)cc3c3cc(ccc23)C(C)(C)C)cc(n2c3c(cc(C(C)(C)C)cc3)c3c2ccc(C(C)(C)C)c3)c1)c1nc2ccccc2cc1
• 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: 23.862 ± 0.003 Å
• b: 18.116 ± 0.002 Å
• c: 10.8546 ± 0.0012 Å
• α: 90°
• β: 95.756 ± 0.004°
• γ: 90°
• Cell volume: 4668.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1227
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No