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Information card for entry 1554125
Preview
| Coordinates | 1554125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, dichloromethane solvate |
|---|---|
| Formula | C44 H38 Cl2 N2 O2 S |
| Calculated formula | C44 H38 Cl2 N2 O2 S |
| SMILES | S1(=O)(=O)c2ccc(N3c4ccccc4CCc4ccccc34)cc2C(c2cc(N3c4ccccc4CCc4ccccc34)ccc12)(C)C.ClCCl |
| Title of publication | Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters |
| Authors of publication | Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2018 |
| Journal volume | 122 |
| Journal issue | 50 |
| Pages of publication | 28564 |
| a | 16.9973 ± 0.0007 Å |
| b | 11.406 ± 0.0005 Å |
| c | 37.216 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7215.1 ± 0.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554125.cif |
| 236597 | 2019-11-24 | cif/ Adding structures of 1554120, 1554121, 1554122, 1554123, 1554124, 1554125, 1554126 via cif-deposit CGI script. |
1554125.cif |
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Users of the data should acknowledge the original authors of the
structural data.