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Information card for entry 1555537
Preview
| Coordinates | 1555537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H39 Au2 F6 N O5 P2 S3 |
|---|---|
| Calculated formula | C46 H39 Au2 F6 N O5 P2 S3 |
| SMILES | [Au]([S](c1ccccc1)[Au][P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.O=C(OCC)C |
| Title of publication | Gold-Catalyzed Anti-Markovnikov Selective Hydrothiolation of Unactivated Alkenes. |
| Authors of publication | Tamai, Taichi; Fujiwara, Keiko; Higashimae, Shinya; Nomoto, Akihiro; Ogawa, Akiya |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2114 - 2117 |
| a | 14.011 ± 0.0003 Å |
| b | 16.7528 ± 0.0003 Å |
| c | 20.7802 ± 0.0004 Å |
| α | 90° |
| β | 105.001 ± 0.007° |
| γ | 90° |
| Cell volume | 4711.4 ± 0.2 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 8 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555537.cif |
| 275434 | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1555537.cif |
| 238868 | 2019-11-24 | cif/ Adding structures of 1555537 via cif-deposit CGI script. |
1555537.cif |
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Users of the data should acknowledge the original authors of the
structural data.