Information card for entry 4034284

Structure parameters

• Chemical name: Synthesis of 2,8-Bis(1,9-dimethyl-3-methoxyphenothiazin-10-yl)dibenzothiophene-S,S-dioxide
• Formula: C51.6 H42 Cl1.6 N2 O4 S3
• Calculated formula: C51.6 H41.9 Cl1.6 N2 O4 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: 23.3637 ± 0.0006 Å
• b: 14.6487 ± 0.0005 Å
• c: 28.5013 ± 0.0009 Å
• α: 90°
• β: 112.449 ± 0.0015°
• γ: 90°
• Cell volume: 9015.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.1342
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No