Information card for entry 4038639

Structure parameters

• Formula: C43 H29 N O2 S
• Calculated formula: C43 H29 N O2 S
• SMILES: S(=O)(=O)(c1ccccc1)c1ccc(c2c3C4(c5c(N(c6ccccc6)c6c4cccc6)cccc5)c4c(c3ccc2)cccc4)cc1
• Title of publication: Sky-Blue Thermally Activated Delayed Fluorescence with Intramolecular Spatial Charge Transfer Based on a Dibenzothiophene Sulfone Emitter.
• Authors of publication: Yang, Sheng-Yi; Tian, Qi-Sheng; Yu, You-Jun; Zou, Sheng-Nan; Li, Hong-Cheng; Khan, Aziz; Wu, Qian-Han; Jiang, Zuo-Quan; Liao, Liang-Sheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 16
• Pages of publication: 10628 - 10637
• a: 8.2499 ± 0.0004 Å
• b: 16.3857 ± 0.0008 Å
• c: 23.2184 ± 0.0009 Å
• α: 90°
• β: 91.583 ± 0.002°
• γ: 90°
• Cell volume: 3137.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No