Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123019
Preview
Coordinates | 4123019.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H36 F6 O7 P2 Pd S2 |
---|---|
Calculated formula | C17 H36 F6 O7 P2 Pd S2 |
SMILES | CC(C)[P]1(C(C)C)CCC[P](C(C)C)(C(C)C)[Pd]1([OH2])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-] |
Title of publication | A Comprehensive Mechanistic Picture of the Isomerizing Alkoxycarbonylation of Plant Oils |
Authors of publication | Roesle, Philipp; Caporaso, Lucia; Schnitte, Manuel; Goldbach, Verena; Cavallo, Luigi; Mecking, Stefan |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Pages of publication | 141121132036004 |
a | 30.2938 ± 0.001 Å |
b | 10.505 ± 0.0004 Å |
c | 21.3012 ± 0.0008 Å |
α | 90° |
β | 125.849 ± 0.002° |
γ | 90° |
Cell volume | 5494.7 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0323 |
Residual factor for significantly intense reflections | 0.0235 |
Weighted residual factors for significantly intense reflections | 0.0493 |
Weighted residual factors for all reflections included in the refinement | 0.051 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4123019.html
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.