Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510601
Preview
| Coordinates | 4510601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H50 Cl2 F5 N3 O3 Ru |
|---|---|
| Calculated formula | C46 H50 Cl2 F5 N3 O3 Ru |
| SMILES | [Ru]1(Cl)(Cl)([O]2c3c(C=1)cccc3N(C(=O)C2C(C)C)C(=O)c1c(F)c(F)c(F)c(F)c1F)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Synergic Effects Between N-Heterocyclic Carbene and Chelating Benzylidene‒Ether Ligands Toward the Initiation Step of Hoveyda‒Grubbs Type Ru Complexes |
| Authors of publication | Nelson, David J.; Queval, Pierre; Rouen, Mathieu; Magrez, Magaly; Toupet, Loïc; Caijo, Frédéric; Borré, Etienne; Laurent, Isabelle; Crévisy, Christophe; Baslé, Olivier; Mauduit, Marc; Percy, Jonathan M. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 259 - 264 |
| a | 24.2414 ± 0.0006 Å |
| b | 12.5158 ± 0.0003 Å |
| c | 30.0577 ± 0.0008 Å |
| α | 90° |
| β | 106.816 ± 0.003° |
| γ | 90° |
| Cell volume | 8729.6 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1475 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4507433 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209801 (current) | 2018-08-16 | cif/4/ Marking entry 4510601 as a duplicate of entry 4507433. |
4510601.cif |
| 179653 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06. |
4510601.cif |
| 169182 | 2015-10-18 | cif/4: Fixing Z values and formulae |
4510601.cif |
| 113076 | 2014-05-08 | cif/ Adding structures of 4510601 via cif-deposit CGI script. |
4510601.cif |
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.