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Information card for entry 1556679
Preview
| Coordinates | 1556679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(2-(pyren-1-yl)ethyl)pyridine |
|---|---|
| Formula | C23 H17 N |
| Calculated formula | C23 H17 N |
| SMILES | n1ccc(CCc2ccc3ccc4cccc5c4c3c2cc5)cc1 |
| Title of publication | Tuning the Linear and Nonlinear Optical Properties of Pyrene-Pyridine Chromophores by Protonation and Complexation to d10 Metal Centers |
| Authors of publication | Lucenti, E.; Forni, A.; Marinotto, D.; Previtali, A.; Righetto, S.; Cariati, E. |
| Journal of publication | Inorganics |
| Year of publication | 2019 |
| Journal volume | 7 |
| Pages of publication | 38 |
| a | 8.2054 ± 0.001 Å |
| b | 9.7248 ± 0.0012 Å |
| c | 10.4571 ± 0.0012 Å |
| α | 85.133 ± 0.002° |
| β | 79.4 ± 0.002° |
| γ | 74.341 ± 0.002° |
| Cell volume | 789.21 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1556679.cif |
| 245425 | 2019-12-20 | cif/ Adding structures of 1556678, 1556679, 1556680, 1556681 via cif-deposit CGI script. |
1556679.cif |
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Users of the data should acknowledge the original authors of the
structural data.