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Information card for entry 1514829
Preview
| Coordinates | 1514829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H65 Au2 Cl2 F6 N O10 P2 S2 |
|---|---|
| Calculated formula | C63 H65 Au2 Cl2 F6 N O10 P2 S2 |
| SMILES | [Au]1([P](c2ccccc2C)(c2ccccc2C)c2ccccc2C)[CH2]=[C]1([Au][P](c1ccccc1C)(c1ccccc1C)c1ccccc1C)C1CC(Cc2cc(OC)cc(OC)c12)(C(=O)OC)C(=O)OC.S(=O)(=O)(C(F)(F)F)N=S([O-])(=O)C(F)(F)F.ClCCl |
| Title of publication | σ-π-Diauration as an alternative binding mode for digold intermediates in gold(i) catalysis. |
| Authors of publication | Weber, Dieter; Gagné, Michel R |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2013 |
| Journal volume | 47 |
| Journal issue | 1 |
| Pages of publication | 335 - 338 |
| a | 12.9063 ± 0.0002 Å |
| b | 14.0711 ± 0.0002 Å |
| c | 20.7385 ± 0.0004 Å |
| α | 101.178 ± 0.001° |
| β | 99.806 ± 0.001° |
| γ | 113.143 ± 0.001° |
| Cell volume | 3268.15 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1514829.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. |
1514829.cif |
| 110277 | 2014-04-18 | cif/ Adding structures of 1514829 via cif-deposit CGI script. |
1514829.cif |
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Users of the data should acknowledge the original authors of the
structural data.