Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4080064
Preview
Coordinates | 4080064.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H30 Cl F6 N4 P Ru |
---|---|
Calculated formula | C21 H30 Cl F6 N4 P Ru |
SMILES | CCN1C=CN2C1=[Ru]13456(=C7N(C2)C=CN7CC)([c]2([cH]1[cH]3[c]4([cH]5[cH]62)C(C)C)C)Cl.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Variations on an NHC Theme: Which Features Enhance Catalytic Transfer Hydrogenation with Ruthenium Complexes? |
Authors of publication | DePasquale, Joseph; Kumar, Mukesh; Zeller, Matthias; Papish, Elizabeth T. |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 4 |
Pages of publication | 966 |
a | 8.302 ± 0.0006 Å |
b | 15.1589 ± 0.0011 Å |
c | 19.7947 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2491.1 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0436 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.1057 |
Weighted residual factors for all reflections included in the refinement | 0.1064 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
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/4080064.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.