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Information card for entry 1516442
Preview
| Coordinates | 1516442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H39 B Cu F4 N3 O P2 S |
|---|---|
| Calculated formula | C48 H39 B Cu F4 N3 O P2 S |
| SMILES | [Cu]12([P](c3ccccc3)(c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)c1ccccc1)[n]1c(c3[n]2c2ccccc2n3CC)csc1.[B](F)(F)(F)[F-] |
| Title of publication | Realization of High-Energy Emission from [Cu(N−N)(P−P)]+Complexes for Organic Light-Emitting Diode Applications |
| Authors of publication | Zhang, Liming; Li, Bin; Su, Zhongmin |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 31 |
| Pages of publication | 13968 |
| a | 12.3282 ± 0.0017 Å |
| b | 12.4191 ± 0.0017 Å |
| c | 17.625 ± 0.002 Å |
| α | 70.167 ± 0.003° |
| β | 78 ± 0.003° |
| γ | 68.64 ± 0.002° |
| Cell volume | 2353.1 ± 0.5 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1653 |
| Residual factor for significantly intense reflections | 0.0908 |
| Weighted residual factors for significantly intense reflections | 0.2544 |
| Weighted residual factors for all reflections included in the refinement | 0.3149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516442.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516442.cif |
| 114867 | 2014-05-29 | cif/ Adding structures of 1516442, 1516443 via cif-deposit CGI script. |
1516442.cif |
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Users of the data should acknowledge the original authors of the
structural data.