Information card for entry 4514595

Structure parameters

• Formula: C63 H62 B N3
• Calculated formula: C63 H62 B N3
• SMILES: B1(c2cc(ccc2N(c2ccc(cc12)N1c2ccccc2C(c2ccccc12)(C)C)c1ccccc1)N1c2ccccc2C(c2ccccc12)(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Steric Switching for Thermally Activated Delayed Fluorescence by Controlling the Dihedral Angles between Donor and Acceptor in Organoboron Emitters.
• Authors of publication: Wu, Tien-Lin; Lo, Shih-Han; Chang, Yu-Che; Huang, Min-Jie; Cheng, Chien-Hong
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 10768 - 10776
• a: 13.08 ± 0.007 Å
• b: 13.557 ± 0.007 Å
• c: 17.885 ± 0.009 Å
• α: 69.176 ± 0.01°
• β: 89.731 ± 0.01°
• γ: 63.458 ± 0.01°
• Cell volume: 2606 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1596
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No