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Information card for entry 4333585
Preview
| Coordinates | 4333585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H24 N2 |
|---|---|
| Calculated formula | C42 H24 N2 |
| SMILES | c1(ccc(cn1)c1ccc2ccc3cccc4c3c2c1cc4)c1ccc(cn1)c1ccc2ccc3cccc4c3c2c1cc4 |
| Title of publication | Ligand-Based Charge-Transfer Luminescence in Ionic Cyclometalated Iridium(III) Complexes Bearing a Pyrene-Functionalized Bipyridine Ligand: A Joint Theoretical and Experimental Study |
| Authors of publication | Edwin C. Constable; Markus Neuburger; Pirmin Rösel; Gabriel E. Schneider; Jennifer A. Zampese; Catherine E. Housecroft; Filippo Monti; Nicola Armaroli; Rubén D. Costa; Enrique Ortí |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 885 - 897 |
| a | 7.378 ± 0.003 Å |
| b | 6.923 ± 0.003 Å |
| c | 26.07 ± 0.012 Å |
| α | 90° |
| β | 94.21 ± 0.03° |
| γ | 90° |
| Cell volume | 1328 ± 1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1911 |
| Residual factor for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections | 0.1196 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4333585.cif |
| 179438 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35. |
4333585.cif |
| 99380 | 2014-01-31 | cif/ Adding structures of 4333585 via cif-deposit CGI script. |
4333585.cif |
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Users of the data should acknowledge the original authors of the
structural data.