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Information card for entry 4003417
Preview
| Coordinates | 4003417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene |
|---|---|
| Formula | C56 H32 N6 |
| Calculated formula | C56 H32 N6 |
| SMILES | n1(c2c(n3c4c(c5ccccc35)cccc4)c(n3c4ccccc4c4c3cccc4)c(c(n3c4ccccc4c4c3cccc4)c2C#N)C#N)c2c(c3c1cccc3)cccc2 |
| Title of publication | Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials. |
| Authors of publication | Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P. |
| Journal of publication | The journal of physical chemistry. C, Nanomaterials and interfaces |
| Year of publication | 2019 |
| Journal volume | 123 |
| Journal issue | 17 |
| Pages of publication | 11109 - 11117 |
| a | 8.9077 ± 0.0006 Å |
| b | 19.4451 ± 0.0013 Å |
| c | 23.7968 ± 0.0015 Å |
| α | 78.143 ± 0.003° |
| β | 84.235 ± 0.003° |
| γ | 89.989 ± 0.003° |
| Cell volume | 4012.6 ± 0.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1473 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.1865 |
| Weighted residual factors for all reflections included in the refinement | 0.2238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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 |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003417.cif |
| 236623 | 2019-11-24 | cif/ Adding structures of 4003417 via cif-deposit CGI script. |
4003417.cif |
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Users of the data should acknowledge the original authors of the
structural data.