Information card for entry 4035715

Structure parameters

• Chemical name: 2,8-Bis(1-methyl-phenoxazin-10-yl)dibenzothiophene-S,S-dioxide
• Formula: C38 H26 N2 O4 S
• Calculated formula: C38 H26 N2 O4 S
• SMILES: S1(=O)(=O)c2ccc(N3c4c(cccc4Oc4c3cccc4)C)cc2c2cc(N3c4c(cccc4Oc4c3cccc4)C)ccc12
• Title of publication: Bond Rotations and Heteroatom Effects in Donor-Acceptor-Donor Molecules: Implications for Thermally Activated Delayed Fluorescence and Room Temperature Phosphorescence.
• Authors of publication: Ward, Jonathan S.; Nobuyasu, Roberto S.; Fox, Mark A.; Batsanov, Andrei S.; Santos, Jose; Dias, Fernando B.; Bryce, Martin R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14431 - 14442
• a: 10.4124 ± 0.0005 Å
• b: 12.8726 ± 0.0006 Å
• c: 12.8871 ± 0.0006 Å
• α: 113.293 ± 0.0017°
• β: 105.355 ± 0.0018°
• γ: 103.086 ± 0.0018°
• Cell volume: 1418.97 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No