Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4085983
Preview
Coordinates | 4085983.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33.5 H40 Cl3 N2 O P Ru S |
---|---|
Calculated formula | C33 H39 Cl2 N2 O P Ru S |
SMILES | [Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[S](Cc3ccccc3)CC[NH]1CC[N]12CCOCC1 |
Title of publication | Air-Stable NNS (ENENES) Ligands and Their Well-Defined Ruthenium and Iridium Complexes for Molecular Catalysis |
Authors of publication | Dub, Pavel A.; Scott, Brian L.; Gordon, John C. |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 18 |
Pages of publication | 4464 |
a | 11.204 ± 0.004 Å |
b | 12.841 ± 0.005 Å |
c | 12.957 ± 0.005 Å |
α | 103.281 ± 0.004° |
β | 95.035 ± 0.004° |
γ | 102.981 ± 0.004° |
Cell volume | 1748.7 ± 1.1 Å3 |
Cell temperature | 140 ± 1 K |
Ambient diffraction temperature | 140 ± 1 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 | 0.0283 |
Residual factor for significantly intense reflections | 0.0247 |
Weighted residual factors for significantly intense reflections | 0.0641 |
Weighted residual factors for all reflections included in the refinement | 0.0652 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.402 |
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/4085983.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.