Information card for entry 4135276

Structure parameters

• Formula: C52 H32 N4 S
• Calculated formula: C52 H32 N4 S
• SMILES: S1c2c(N3c4c(C5(c6c(c7cccc(c8ccc(c9nc(nc(n9)c9ccccc9)c9ccccc9)cc8)c57)cccc6)c5ccccc35)cccc14)cccc2
• 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: 9.2451 ± 0.0007 Å
• b: 20.9753 ± 0.0016 Å
• c: 37.803 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7330.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No