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Information card for entry 4081418
Preview
| Coordinates | 4081418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H57 Cl5 N2 O3 Ru |
|---|---|
| Calculated formula | C53 H57 Cl5 N2 O3 Ru |
| SMILES | [Ru]1(Cl)([O](c2c(C=1)cccc2)C(C)C)(OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Investigations into Ruthenium Metathesis Catalysts with Six-Membered Chelating NHC Ligands: Relationship between Catalyst Structure and Stereoselectivity |
| Authors of publication | Endo, Koji; Herbert, Myles B.; Grubbs, Robert H. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 18 |
| Pages of publication | 5128 |
| a | 11.2785 ± 0.0005 Å |
| b | 11.6123 ± 0.0005 Å |
| c | 20.1532 ± 0.0011 Å |
| α | 96.245 ± 0.003° |
| β | 96.109 ± 0.003° |
| γ | 110.015 ± 0.002° |
| Cell volume | 2436 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4081418.cif |
| 178703 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14. |
4081418.cif |
| 89228 | 2013-10-09 | cif/ Adding structures of 4081418 via cif-deposit CGI script. |
4081418.cif |
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Users of the data should acknowledge the original authors of the
structural data.