Information card for entry 1554123

Structure parameters

• Chemical name: 3,6-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide
• Formula: C41.7 H38.28 Cl0.12 N2 O2 S
• Calculated formula: C41.7 H38.28 Cl0.12 N2 O2 S
• 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: 12.8953 ± 0.0006 Å
• b: 16.0322 ± 0.0007 Å
• c: 32.3384 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6685.6 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No