Information card for entry 1554125

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, dichloromethane solvate
• Formula: C44 H38 Cl2 N2 O2 S
• Calculated formula: C44 H38 Cl2 N2 O2 S
• SMILES: S1(=O)(=O)c2ccc(N3c4ccccc4CCc4ccccc34)cc2C(c2cc(N3c4ccccc4CCc4ccccc34)ccc12)(C)C.ClCCl
• 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: 16.9973 ± 0.0007 Å
• b: 11.406 ± 0.0005 Å
• c: 37.216 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7215.1 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No