Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1566690
Preview
| Coordinates | 1566690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H34 F6 N2 O6 P2 Pd S2 |
|---|---|
| Calculated formula | C28 H34 F6 N2 O6 P2 Pd S2 |
| SMILES | c12cccc[n]1[Pd]1(OS(=O)(=O)C(F)(F)F)[P@@]2(C(C)(C)C)Cc2ccccc2C[P@]1(c1ccccn1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].c12cccc[n]1[Pd]1(OS(=O)(=O)C(F)(F)F)[P@]2(C(C)(C)C)Cc2ccccc2C[P@@]1(c1ccccn1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | (In situ) spectroscopic studies on state-of-the-art Pd(ii) catalysts in solution for the alkoxycarbonylation of alkenes |
| Authors of publication | Kucmierczyk, Peter; Behrens, Stephan; Kubis, Christoph; Baumann, Wolfgang; Wei, Zhihong; Jiao, Haijun; Dong, Kaiwu; Spannenberg, Anke; Neumann, Helfried; Jackstell, Ralf; Börner, Armin; Franke, Robert; Beller, Matthias |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 3175 - 3189 |
| a | 11.2734 ± 0.0007 Å |
| b | 12.1729 ± 0.0007 Å |
| c | 13.5903 ± 0.0008 Å |
| α | 73.9005 ± 0.0013° |
| β | 72.8892 ± 0.0013° |
| γ | 73.6404 ± 0.0012° |
| Cell volume | 1671.4 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0207 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0501 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275777 (current) | 2022-06-06 | cif/ Updating files of 1566688, 1566689, 1566690 Original log message: Adding full bibliography for 1566688--1566690.cif. |
1566690.cif |
| 273933 | 2022-03-24 | cif/ Adding structures of 1566688, 1566689, 1566690 via cif-deposit CGI script. |
1566690.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.