Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4087863
Preview
| Coordinates | 4087863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H54 Au3 Mo12 N3 O40 P4 |
|---|---|
| Calculated formula | C60 H54 Au3 Mo12 N3 O40 P4 |
| SMILES | c1(ccccc1)[P]([Au][N]#CC)(c1ccccc1)c1ccccc1.O=[Mo]1234O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12(O1)(O[Mo]1%13(O4)(=O)O[Mo]4%14%15(O[Mo]%16([O]25P25[O]9%11[Mo]9(O8)(O%12)(=O)O[Mo](O1)([O]%13%142)(O%15)(=O)O[Mo]12(O[Mo]8(O%16)(=O)(O4)O[Mo](O7)(O%10)([O]=518)(=O)O2)(=O)O9)(=O)(O3)O6)=O)=O)=O.c1(ccccc1)[P](c1ccccc1)([Au][N]#CC)c1ccccc1.c1(ccccc1)[P](c1ccccc1)([Au][N]#CC)c1ccccc1 |
| Title of publication | Polyoxometalate-Gold(I)/H+ Complexes: Air-Stable, Efficient, Polyvalent, and Bifunctional Catalysts |
| Authors of publication | Hueber, Damien; Hoffmann, Marie; de Frémont, Pierre; Pale, Patrick; Blanc, Aurélien |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 20 |
| Pages of publication | 5065 |
| a | 19.2972 ± 0.0009 Å |
| b | 19.2972 ± 0.0009 Å |
| c | 19.2127 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6195.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| 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. |
4087863.cif |
| 237060 | 2019-11-24 | cif/ Adding structures of 4087863 via cif-deposit CGI script. |
4087863.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.