Information card for entry 4038640

Structure parameters

• Formula: C44 H28 Cl3 N O2 S
• Calculated formula: C44 H28 Cl3 N O2 S
• SMILES: S1(=O)(=O)c2c(cc(c3c4c(c5c(C64c4ccccc4N(c4c6cccc4)c4ccccc4)cccc5)ccc3)cc2)c2c1cccc2.ClC(Cl)Cl
• 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: 19.4003 ± 0.0009 Å
• b: 8.8494 ± 0.0004 Å
• c: 21.4549 ± 0.001 Å
• α: 90°
• β: 110.588 ± 0.001°
• γ: 90°
• Cell volume: 3448.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0931
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No