Information card for entry 7237861

Structure parameters

• Formula: C58 H66 N2 S
• Calculated formula: C58 H66 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: 9.7054 ± 0.0005 Å
• b: 12.0521 ± 0.0006 Å
• c: 21.3945 ± 0.001 Å
• α: 83.6147 ± 0.0019°
• β: 88.817 ± 0.002°
• γ: 74.1306 ± 0.0018°
• Cell volume: 2392.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No