Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4086207
Preview
Coordinates | 4086207.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H31 Cl F3 N5 O5 Ru S |
---|---|
Calculated formula | C27 H31 Cl F3 N5 O5 Ru S |
SMILES | [Ru]123456(Cl)(c7c(C(=O)N1c1cc[n+](C)cc1)n(n[n+]7c1ccccc1)C)[c]1(C(C)C)[cH]2[cH]3[c]4(C)[cH]5[cH]61.[O-]S(=O)(=O)C(F)(F)F.O |
Title of publication | Adaptive N-Mesoionic Ligands Anchored to a Triazolylidene for Ruthenium-Mediated (De)Hydrogenation Catalysis |
Authors of publication | Donnelly, Kate F.; Segarra, Candela; Shao, Li-Xiong; Suen, Rachelle; Müller-Bunz, Helge; Albrecht, Martin |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 16 |
Pages of publication | 4076 |
a | 14.2038 ± 0.0001 Å |
b | 16.5766 ± 0.0002 Å |
c | 12.4661 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2935.15 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0186 |
Residual factor for significantly intense reflections | 0.0176 |
Weighted residual factors for significantly intense reflections | 0.0428 |
Weighted residual factors for all reflections included in the refinement | 0.0435 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/4086207.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.