Information card for entry 1554120

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
• Formula: C43 H36 N2 O2 S
• Calculated formula: C43 H36 N2 O2 S
• SMILES: S1(=O)(=O)c2cc(ccc2C(c2ccc(cc12)N1c2ccccc2CCc2ccccc12)(C)C)N1c2ccccc2CCc2ccccc12
• 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: 12.9552 ± 0.0004 Å
• b: 12.9939 ± 0.0004 Å
• c: 20.0294 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3371.72 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No