Information card for entry 4514561

Structure parameters

• Chemical name: 2,7-bis(9,9-dimethyl-acridin-10-yl)-3,6,9,9-tetramethylthioxanthene-S,S-dioxide
• Formula: C47.75 H45.5 Cl1.5 N2 O2 S
• Calculated formula: C47 H44 N2 O2 S
• SMILES: S1(=O)(=O)c2c(C(c3cc(N4c5c(cccc5)C(c5c4cccc5)(C)C)c(cc13)C)(C)C)cc(N1c3c(cccc3)C(c3c1cccc3)(C)C)c(c2)C
• Title of publication: Molecular Design Strategies for Color Tuning of Blue TADF Emitters.
• Authors of publication: Stachelek, Patrycja; Ward, Jonathan S.; Dos Santos, Paloma L.; Danos, Andrew; Colella, Marco; Haase, Nils; Raynes, Samuel J.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 30
• Pages of publication: 27125 - 27133
• a: 18.272 ± 0.001 Å
• b: 12.9436 ± 0.0008 Å
• c: 17.0277 ± 0.0007 Å
• α: 90°
• β: 100.118 ± 0.003°
• γ: 90°
• Cell volume: 3964.5 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No