Information card for entry 7237862

Structure parameters

• Formula: C43 H34 Cl2 D2 N2 S
• Calculated formula: C43 H34 Cl2 D2 N2 S
• Title of publication: Balancing charge-transfer strength and triplet states for deep-blue thermally activated delayed fluorescence with an unconventional electron rich dibenzothiophene acceptor
• Authors of publication: Huang, Rongjuan; Kukhta, Nadzeya A.; Ward, Jonathan S.; Danos, Andrew; Batsanov, Andrei S.; Bryce, Martin R.; Dias, Fernando B.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 42
• Pages of publication: 13224
• a: 12.1029 ± 0.0006 Å
• b: 8.02 ± 0.0004 Å
• c: 36.8781 ± 0.0019 Å
• α: 90°
• β: 99.1232 ± 0.0015°
• γ: 90°
• Cell volume: 3534.3 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0832
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No