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Information card for entry 4117913
Preview
| Coordinates | 4117913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H64 N2 O5 Ru |
|---|---|
| Calculated formula | C45 H64 N2 O5 Ru |
| SMILES | [Ru]1234(OC(=[O]1)C(C)(C)C)(OC(=[O]2)C(C)(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C12C[C@@H]5C[C@H](C1)CC([C]32=[CH]4c1ccccc1OC(C)C)C5.[Ru]1234(OC(=[O]1)C(C)(C)C)(OC(=[O]2)C(C)(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C12C[C@H]5C[C@@H](C1)CC([C]32=[CH]4c1ccccc1OC(C)C)C5 |
| Title of publication | Decomposition Pathways of Z-Selective Ruthenium Metathesis Catalysts |
| Authors of publication | Myles B. Herbert; Yu Lan; Benjamin K. Keitz; Peng Liu; Koji Endo; Michael W. Day; K. N. Houk; Robert H. Grubbs |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 7861 - 7866 |
| a | 10.1016 ± 0.0006 Å |
| b | 19.2228 ± 0.0011 Å |
| c | 24.4253 ± 0.0015 Å |
| α | 90° |
| β | 96.785 ± 0.004° |
| γ | 90° |
| Cell volume | 4709.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0792 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0463 |
| Weighted residual factors for all reflections included in the refinement | 0.0486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
4117913.cif |
| 178950 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79. |
4117913.cif |
| 75051 | 2013-03-06 | cif/ Adding structures of 4117913 via cif-deposit CGI script. |
4117913.cif |
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Users of the data should acknowledge the original authors of the
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