Information card for entry 1554126

Structure parameters

• Chemical name: 3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, acetone solvate
• Formula: C46 H42 N2 O3 S
• Calculated formula: C46 H42 N2 O3 S
• SMILES: S1(=O)(=O)c2ccc(N3c4ccccc4CCc4ccccc34)cc2C(c2cc(N3c4ccccc4CCc4ccccc34)ccc12)(C)C.O=C(C)C
• Title of publication: Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters
• Authors of publication: Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 50
• Pages of publication: 28564
• a: 11.721 ± 0.004 Å
• b: 11.304 ± 0.004 Å
• c: 27.587 ± 0.01 Å
• α: 90°
• β: 96.745 ± 0.006°
• γ: 90°
• Cell volume: 3630 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2137
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No