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Information card for entry 4507433
Preview
| Coordinates | 4507433.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 |
| 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. |
4507433.cif |
| 179610 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507433.cif |
| 93859 | 2014-01-18 | cif/4: Small fixes, mostly wrong Z-values/formulae. |
4507433.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507433.cif |
| 73974 | 2013-02-21 | cif/ Adding structures of 4507433 via cif-deposit CGI script. |
4507433.cif |
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