Information card for entry 7118395

Structure parameters

• Formula: C42 H34 N2 O2 S3
• Calculated formula: C42 H34 N2 O2 S3
• SMILES: c12c(cc(cc1)N1c3c(cccc3)Sc3c1c(ccc3)C(C)C)c1c(S2(=O)=O)ccc(c1)N1c2c(cccc2)Sc2c1c(ccc2)C(C)C
• 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: 12.7719 ± 0.001 Å
• b: 13.6832 ± 0.001 Å
• c: 19.915 ± 0.002 Å
• α: 90°
• β: 98.962 ± 0.003°
• γ: 90°
• Cell volume: 3437.9 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No