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Information card for entry 4514562
Preview
| Coordinates | 4514562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,7-Bis(2,7,9,9-tetramethyl-acridin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide |
|---|---|
| Formula | C59.5 H60 N2 O2 S |
| Calculated formula | C59.5 H60 N2 O2 S |
| 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 | 10.6162 ± 0.0008 Å |
| b | 12.9637 ± 0.0009 Å |
| c | 18.945 ± 0.0013 Å |
| α | 81.349 ± 0.002° |
| β | 77.499 ± 0.003° |
| γ | 70.604 ± 0.002° |
| Cell volume | 2392.3 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219747 (current) | 2019-10-28 | cif/ Adding structures of 4514562 via cif-deposit CGI script. |
4514562.cif |
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Users of the data should acknowledge the original authors of the
structural data.