Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4079454
Preview
Coordinates | 4079454.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H50 N3 O3 P Pd S |
---|---|
Calculated formula | C41 H50 N3 O3 P Pd S |
SMILES | c12c(cccc1)[P]1(N(c3c(cc(cc3C)C)C)CCN1c1c(cc(cc1C)C)C)[Pd](C)([n]1c(cccc1C)C)OS2(=O)=O.c1(ccccc1)C |
Title of publication | Controlled Acrylate Insertion Regioselectivity in Diazaphospholidine-Sulfonato Palladium(II) Complexes |
Authors of publication | Wucher, Philipp; Roesle, Philipp; Falivene, Laura; Cavallo, Luigi; Caporaso, Lucia; Göttker-Schnetmann, Inigo; Mecking, Stefan |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 24 |
Pages of publication | 8505 |
a | 15.8625 ± 0.0006 Å |
b | 14.5073 ± 0.0003 Å |
c | 22.3982 ± 0.0009 Å |
α | 90° |
β | 132.939 ± 0.002° |
γ | 90° |
Cell volume | 3773.4 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0412 |
Residual factor for significantly intense reflections | 0.028 |
Weighted residual factors for significantly intense reflections | 0.0569 |
Weighted residual factors for all reflections included in the refinement | 0.0598 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
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/4079454.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.