Information card for entry 1554124

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: 16.8912 ± 0.0006 Å
• b: 11.396 ± 0.0004 Å
• c: 37.1194 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7145.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1134
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No