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Information card for entry 4002963
Preview
| Coordinates | 4002963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C85 H53 Cl8 N7 |
|---|---|
| Calculated formula | C84.75 H52.5 Cl8 N7 |
| Title of publication | Delayed Blue Fluorescence via Upper-Triplet State Crossing from C‒C Bonded Donor‒Acceptor Charge Transfer Molecules with Azatriangulene Cores |
| Authors of publication | Ward, Jonathan S.; Kukhta, Nadzeya A.; dos Santos, Paloma L.; Congrave, Daniel G.; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2019 |
| Journal volume | 31 |
| Journal issue | 17 |
| Pages of publication | 6684 |
| a | 13.5152 ± 0.0009 Å |
| b | 15.9168 ± 0.0011 Å |
| c | 16.6423 ± 0.0011 Å |
| α | 85.84 ± 0.003° |
| β | 81.097 ± 0.003° |
| γ | 87.662 ± 0.003° |
| Cell volume | 3526 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0777 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 220387 (current) | 2019-10-29 | cif/ Adding structures of 4002963 via cif-deposit CGI script. |
4002963.cif |
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Users of the data should acknowledge the original authors of the
structural data.