Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4063266
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4063266.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H52 N6 Pd |
---|---|
Calculated formula | C42 H52 N6 Pd |
SMILES | C1(N(C=CN1c1ccccn1)c1c(C(C)C)cccc1C(C)C)=[Pd](=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1ccccn1)(C)C |
Title of publication | Phosphine- and Pyridine-Functionalized N-Heterocyclic Carbene Methyl and Allyl Complexes of Palladium. Unexpected Regiospecificity of the Protonation Reaction of the Dimethyl Complexes |
Authors of publication | Andreas A. Danopoulos; Nikolaos Tsoureas; Stuart A. Macgregor; Christopher Smith |
Journal of publication | Organometallics |
Year of publication | 2007 |
Journal volume | 26 |
Pages of publication | 253 - 263 |
a | 10.936 ± 0.014 Å |
b | 27.06 ± 0.03 Å |
c | 13.47 ± 0.04 Å |
α | 90° |
β | 107.64 ± 0.19° |
γ | 90° |
Cell volume | 3799 ± 13 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0507 |
Residual factor for significantly intense reflections | 0.0363 |
Weighted residual factors for significantly intense reflections | 0.0749 |
Weighted residual factors for all reflections included in the refinement | 0.0798 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/4063266.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.