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Information card for entry 4106213
Preview
| Coordinates | 4106213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H50 N2 O3 Ru |
|---|---|
| Calculated formula | C37 H50 N2 O3 Ru |
| SMILES | [Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)C(C)(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)C13C[C@@H]4C[C@H](C1)CC([C@@H]23)C4.[Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)C(C)(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)C13C[C@H]4C[C@@H](C1)CC([C@H]23)C4 |
| Title of publication | Chelated Ruthenium Catalysts for Z-Selective Olefin Metathesis |
| Authors of publication | Koji Endo; Robert H. Grubbs |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8525 - 8527 |
| a | 22.1032 ± 0.0009 Å |
| b | 14.2805 ± 0.0006 Å |
| c | 25.7699 ± 0.0011 Å |
| α | 90° |
| β | 115.251 ± 0.002° |
| γ | 90° |
| Cell volume | 7356.9 ± 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 | 0.1101 |
| Residual factor for significantly intense reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.485 |
| 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. |
4106213.cif |
| 178808 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62. |
4106213.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106213.cif |
| 53011 | 2012-04-17 | cif/ Adding structures of 4106213 via cif-deposit CGI script. |
4106213.cif |
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Users of the data should acknowledge the original authors of the
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