Information card for entry 7237752

Structure parameters

• Formula: C42 H34 N2 O2 S3
• Calculated formula: C42 H34 N2 O2 S3
• Title of publication: The influence of molecular geometry on the efficiency of thermally activated delayed fluorescence
• Authors of publication: Nobuyasu, Roberto S.; Ward, Jonathan S.; Gibson, Jamie; Laidlaw, Beth A.; Ren, Zhongjie; Data, Przemyslaw; Batsanov, Andrei S.; Penfold, Thomas J.; Bryce, Martin R.; Dias, Fernando B.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 6672
• a: 12.9638 ± 0.0008 Å
• b: 14.1725 ± 0.001 Å
• c: 9.5622 ± 0.0006 Å
• α: 77.138 ± 0.002°
• β: 84.451 ± 0.002°
• γ: 83.336 ± 0.003°
• Cell volume: 1696.64 ± 0.19 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0947
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1128
• 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: Yes
• Has Fobs: No