Information card for entry 4517158

Structure parameters

• Common name: BP-CDTC
• Chemical name: Phenyl(4-(3,3'',6,6''-tetra-tert-butyl-9'H-[9,3':6',9''-tercarbazol]-9'-yl)phenyl)methanone
• Formula: C65 H63 N3 O
• Calculated formula: C65 H63 N3 O
• SMILES: n1(c2ccc(n3c4c(c5cc(ccc35)C(C)(C)C)cc(cc4)C(C)(C)C)cc2c2c1ccc(n1c3c(c4cc(ccc14)C(C)(C)C)cc(cc3)C(C)(C)C)c2)c1ccc(cc1)C(=O)c1ccccc1
• Title of publication: Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.
• Authors of publication: Wang, Liangying; Cai, Xinyi; Li, BinBin; Li, Mengke; Wang, Zhiheng; Gan, Lin; Qiao, Zhenyang; Xie, Wentao; Liang, Qiumin; Zheng, Nan; Liu, Kunkun; Su, Shi-Jian
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• a: 11.8211 ± 0.0005 Å
• b: 11.4458 ± 0.0005 Å
• c: 38.5705 ± 0.0016 Å
• α: 90°
• β: 93.243 ± 0.004°
• γ: 90°
• Cell volume: 5210.3 ± 0.4 ų
• Cell temperature: 102.5 ± 1 K
• Ambient diffraction temperature: 102.5 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.2657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No