Information card for entry 4514559

Structure parameters

• Chemical name: 3,6-Bis(9,9-dimethyl-acridin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide
• Formula: C45 H40 N2 O2 S
• Calculated formula: C45 H40 N2 O2 S
• SMILES: N1(c2ccc3C(C)(C)c4c(S(=O)(=O)c3c2)cc(N2c3ccccc3C(C)(C)c3ccccc23)cc4)c2ccccc2C(C)(c2c1cccc2)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: 36.7326 ± 0.0016 Å
• b: 7.4035 ± 0.0003 Å
• c: 12.5047 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3400.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No