Information card for entry 7118393

Structure parameters

• Formula: C25 H17 N O2 S2
• Calculated formula: C25 H17 N O2 S2
• SMILES: S1(=O)(=O)c2ccccc2c2cc(N3c4ccccc4Sc4c3c(ccc4)C)ccc12
• Title of publication: The interplay of thermally activated delayed fluorescence (TADF) and room temperature organic phosphorescence in sterically-constrained donor-acceptor charge-transfer molecules.
• Authors of publication: Ward, Jonathan S.; Nobuyasu, Roberto S.; Batsanov, Andrei S.; Data, Przemyslaw; Monkman, Andrew P.; Dias, Fernando B.; Bryce, Martin R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2612 - 2615
• a: 11.3452 ± 0.0004 Å
• b: 17.9768 ± 0.0006 Å
• c: 10.1595 ± 0.0004 Å
• α: 90°
• β: 110.197 ± 0.0012°
• γ: 90°
• Cell volume: 1944.63 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No