Information card for entry 4514592

Structure parameters

• Formula: C57 H50 B N3 O2
• Calculated formula: C57 H50 B N3 O2
• SMILES: c12N(c3c(B(c2cc(cc1)N1c2ccccc2Oc2ccccc12)c1c(cc(cc1C(C)C)C(C)C)C(C)C)cc(cc3)N1c2ccccc2Oc2ccccc12)c1ccccc1
• 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: 15.1298 ± 0.0009 Å
• b: 17.3309 ± 0.0011 Å
• c: 18.2494 ± 0.0011 Å
• α: 97.755 ± 0.003°
• β: 110.714 ± 0.002°
• γ: 100.074 ± 0.002°
• Cell volume: 4305.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No