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Information card for entry 4333354
Preview
| Coordinates | 4333354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H37 Cu N3 P |
|---|---|
| Calculated formula | C50 H37 Cu N3 P |
| SMILES | c1ccccc1c1cc(c2=Nc3c(cc(c4ccccc4)n3[Cu]([n]12)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Luminescent, Three-Coordinate Azadipyrromethene Complexes of d10Copper, Silver, and Gold |
| Authors of publication | Teets, Thomas S.; Partyka, David V.; Esswein, Arthur J.; Updegraff, James B.; Zeller, Matthias; Hunter, Allen D.; Gray, Thomas G. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 16 |
| Pages of publication | 6218 - 6220 |
| a | 12.2778 ± 0.0008 Å |
| b | 12.9304 ± 0.0008 Å |
| c | 23.6398 ± 0.0015 Å |
| α | 90° |
| β | 92.554 ± 0.001° |
| γ | 90° |
| Cell volume | 3749.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
4333354.cif |
| 179436 | 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 4/33/33. |
4333354.cif |
| 98950 | 2014-01-30 | cif/ Adding structures of 4333354, 4333355, 4333356 via cif-deposit CGI script. |
4333354.cif |
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Users of the data should acknowledge the original authors of the
structural data.