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Information card for entry 7118395
Preview
| Coordinates | 7118395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H34 N2 O2 S3 |
|---|---|
| Calculated formula | C42 H34 N2 O2 S3 |
| SMILES | c12c(cc(cc1)N1c3c(cccc3)Sc3c1c(ccc3)C(C)C)c1c(S2(=O)=O)ccc(c1)N1c2c(cccc2)Sc2c1c(ccc2)C(C)C |
| Title of publication | The interplay of thermally activated delayed fluorescence (TADF) and room temperature organic phosphorescence in sterically-constrained donor-acceptor charge-transfer molecules. |
| Authors of publication | Ward, Jonathan S.; Nobuyasu, Roberto S.; Batsanov, Andrei S.; Data, Przemyslaw; Monkman, Andrew P.; Dias, Fernando B.; Bryce, Martin R. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 12 |
| Pages of publication | 2612 - 2615 |
| a | 12.7719 ± 0.001 Å |
| b | 13.6832 ± 0.001 Å |
| c | 19.915 ± 0.002 Å |
| α | 90° |
| β | 98.962 ± 0.003° |
| γ | 90° |
| Cell volume | 3437.9 ± 0.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118395.cif |
| 175873 | 2016-02-04 | cif/ Updating files of 7118393, 7118394, 7118395, 7118396 Original log message: Adding full bibliography for 7118393--7118396.cif. |
7118395.cif |
| 174356 | 2016-01-12 | cif/ Adding structures of 7118393, 7118394, 7118395, 7118396 via cif-deposit CGI script. |
7118395.cif |
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Users of the data should acknowledge the original authors of the
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