Information card for entry 1554121

Structure parameters

• Chemical name: 2,7-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide
• Formula: C39 H32 N2 O2 S
• Calculated formula: C39 H32 N2 O2 S
• SMILES: S1(=O)(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2C(c2cc(N(c3ccccc3)c3ccccc3)ccc12)(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: 13.3299 ± 0.0007 Å
• b: 18.653 ± 0.001 Å
• c: 12.4216 ± 0.0007 Å
• α: 90°
• β: 105.127 ± 0.0019°
• γ: 90°
• Cell volume: 2981.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No