Information card for entry 4514960

Structure parameters

• Formula: C55 H42 N2 O2 S
• Calculated formula: C55 H42 N2 O2 S
• SMILES: S1(=O)(=O)c2ccccc2C2(c3c1cccc3)c1c(ccc(N3c4ccccc4C(c4c3cccc4)(C)C)c1)c1c2cc(N2c3ccccc3C(c3c2cccc3)(C)C)cc1
• Title of publication: Achieving Deep-Blue Thermally Activated Delayed Fluorescence in Nondoped Organic Light-Emitting Diodes through a Spiro-Blocking Strategy.
• Authors of publication: Rao, Jiancheng; Zhao, Chenyang; Wang, Yanping; Bai, Keyan; Wang, Shumeng; Ding, Junqiao; Wang, Lixiang
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 1861 - 1867
• a: 23.749 ± 0.0011 Å
• b: 31.2851 ± 0.0015 Å
• c: 17.9917 ± 0.0009 Å
• α: 90°
• β: 108.379 ± 0.002°
• γ: 90°
• Cell volume: 12685.8 ± 1.1 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No