Information card for entry 4035714

Structure parameters

• Chemical name: 2,8-Bis(phenoxazin-10-yl)dibenzothiophene-S,S-dioxide, deuterochloroform trisolvate
• Formula: C39 H22 Cl9 D3 N2 O4 S
• Calculated formula: C39 H22 Cl9 D3 N2 O4 S
• 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: 7.7479 ± 0.0006 Å
• b: 25.908 ± 0.002 Å
• c: 10.202 ± 0.0007 Å
• α: 90°
• β: 103.259 ± 0.002°
• γ: 90°
• Cell volume: 1993.3 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No