Information card for entry 4135279

Structure parameters

• Formula: C52 H32 N4 O
• Calculated formula: C52 H32 N4 O
• SMILES: O1c2c3N(c4c1cccc4)c1c(cccc1)[C@@]1(c4ccccc4c4cccc(c5ccc(c6nc(nc(n6)c6ccccc6)c6ccccc6)cc5)c14)c3ccc2
• Title of publication: Circularly Polarized Thermally Activated Delayed Fluorescence Emitters in Through-Space Charge Transfer on Asymmetric Spiro Skeletons.
• Authors of publication: Yang, Sheng-Yi; Wang, Ya-Kun; Peng, Chen-Chen; Wu, Zheng-Guang; Yuan, Shuai; Yu, You-Jun; Li, Hao; Wang, Tong-Tong; Li, Hong-Cheng; Zheng, You-Xuan; Jiang, Zuo-Quan; Liao, Liang-Sheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 41
• Pages of publication: 17756 - 17765
• a: 10.8332 ± 0.0004 Å
• b: 15.6637 ± 0.0006 Å
• c: 43.2298 ± 0.0016 Å
• α: 90°
• β: 92.527 ± 0.002°
• γ: 90°
• Cell volume: 7328.4 ± 0.5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0982
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.2579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No