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Information card for entry 4514560
Preview
Coordinates | 4514560.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,7-bis(9,9-dimethyl-acridin-10-yl)-3,6,9,9-tetramethylthioxanthene-S,S-dioxide |
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Formula | C48.75 H44 Cl3.5 D3.5 N2 O2 S |
Calculated formula | C48 H44 Cl2 D2 N2 O2 S |
SMILES | S1(=O)(=O)c2cc(c(N3c4ccccc4C(c4ccccc34)(C)C)cc2C(c2cc(N3c4ccccc4C(c4ccccc34)(C)C)c(cc12)C)(C)C)C.ClC(Cl)([2H])[2H] |
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 | 39.982 ± 0.003 Å |
b | 12.854 ± 0.0011 Å |
c | 16.9651 ± 0.0014 Å |
α | 90° |
β | 99.835 ± 0.003° |
γ | 90° |
Cell volume | 8590.7 ± 1.2 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0776 |
Residual factor for significantly intense reflections | 0.0581 |
Weighted residual factors for significantly intense reflections | 0.1374 |
Weighted residual factors for all reflections included in the refinement | 0.1485 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4514560.html
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Users of the data should acknowledge the original authors of the
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