Information card for entry 4034283

Structure parameters

• Formula: C50 H50 N2 O6 S3
• Calculated formula: C44.67 H38 N2 O4.5 S3
• Title of publication: Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor-Acceptor Systems.
• Authors of publication: Ward, Jonathan S.; Nobuyasu, Roberto S.; Fox, Mark A.; Aguilar, Juan A.; Hall, David; Batsanov, Andrei S.; Ren, Zhongjie; Dias, Fernando B.; Bryce, Martin R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 3801 - 3816
• a: 23.4225 ± 0.0008 Å
• b: 14.2185 ± 0.0005 Å
• c: 28.8398 ± 0.001 Å
• α: 90°
• β: 113.424 ± 0.0017°
• γ: 90°
• Cell volume: 8813.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No