Information card for entry 1559658

Structure parameters

• Formula: C41 H28 N4
• Calculated formula: C41 H28 N4
• SMILES: n1c(nc(nc1c1ccccc1)c1ccccc1)c1ccc(N2c3c4[C@@](c5ccccc25)(c2c(c4ccc3)cccc2)C)cc1
• Title of publication: Integrating molecular rigidity and chirality into thermally activated delayed fluorescence emitters for highly efficient sky-blue and orange circularly polarized electroluminescence
• Authors of publication: Ni, Fan; Huang, Chih-Wei; Tang, Yukun; Chen, Zhanxiang; Wu, Yaxun; Xia, Shengpeng; Cao, Xiaosong; Hsu, Jung-Hsien; Lee, Wei-Kai; Zheng, Kailu; Huang, Zhongyan; Wu, Chung-Chih; Yang, Chuluo
• Journal of publication: Materials Horizons
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 547 - 555
• a: 17.049 ± 0.0003 Å
• b: 14.1638 ± 0.0002 Å
• c: 25.7784 ± 0.0004 Å
• α: 90°
• β: 103.896 ± 0.0018°
• γ: 90°
• Cell volume: 6042.76 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No