Information card for entry 7126414

Structure parameters

• Formula: C77 H64 N6
• Calculated formula: C77 H64 N6
• SMILES: n1(c2c(cc(cc2c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(C)(C)C)c2c1c(cc(c2)C(C)(C)C)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1
• Title of publication: Rotation-restricted thermally activated delayed fluorescence compounds for efficient solution-processed OLEDs with EQEs of up to 24.3% and small roll-off.
• Authors of publication: Li, Kuofei; Zhu, Yunhui; Yao, Bing; Chen, Yuannan; Deng, Hao; Zhang, Qisheng; Zhan, Hongmei; Xie, Zhiyuan; Cheng, Yanxiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 44
• Pages of publication: 5957 - 5960
• a: 18.369 ± 0.003 Å
• b: 16.572 ± 0.002 Å
• c: 20.32 ± 0.003 Å
• α: 90°
• β: 99.726 ± 0.003°
• γ: 90°
• Cell volume: 6096.7 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.231
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No