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Information card for entry 4080905
Preview
| Coordinates | 4080905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C83 H68 Au3 Cu F6 O4 P4 |
|---|---|
| Calculated formula | C83 H68 Au3 Cu F6 O4 P4 |
| SMILES | [Au]([C]1#[C](C(c2ccccc2)(c2ccccc2)O)[Cu]123([C]([Au]1)#[C]2C(c2ccccc2)(c2ccccc2)O)[C]([Au]2)#[C]3C(c3ccccc3)(c3ccccc3)O)[P](C([P]1(c1ccccc1)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CO.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Toward Luminescence Vapochromism of Tetranuclear AuI–CuIClusters |
| Authors of publication | Shakirova, Julia R.; Grachova, Elena V.; Melnikov, Alexei S.; Gurzhiy, Vladislav V.; Tunik, Sergey P.; Haukka, Matti; Pakkanen, Tapani A.; Koshevoy, Igor O. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 15 |
| Pages of publication | 4061 |
| a | 11.6977 ± 0.0005 Å |
| b | 21.4438 ± 0.0009 Å |
| c | 29.1247 ± 0.0012 Å |
| α | 90° |
| β | 98.588 ± 0.001° |
| γ | 90° |
| Cell volume | 7223.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.078 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.745 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080905.cif |
| 178698 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/09. |
4080905.cif |
| 87945 | 2013-08-27 | cif/ Adding structures of 4080902, 4080903, 4080904, 4080905, 4080906, 4080907 via cif-deposit CGI script. |
4080905.cif |
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