Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4117912
Preview
| Coordinates | 4117912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H50 N2 O6 Ru |
|---|---|
| Calculated formula | C40 H50 N2 O6 Ru |
| SMILES | [Ru]1(OC(=O)C(C)(C)C)(=C2N(CCN2c2c(cc(cc2C)C)C)C23C[C@@H]4C[C@H](C2)CC(C4)[C@H]3[C@@H]1c1ccccc1OC(C)C)(C#[O])(C#[O])C#[O].[Ru]1(OC(=O)C(C)(C)C)(=C2N(CCN2c2c(cc(cc2C)C)C)C23C[C@H]4C[C@@H](C2)CC(C4)[C@@H]3[C@H]1c1ccccc1OC(C)C)(C#[O])(C#[O])C#[O] |
| 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 | 18.4243 ± 0.0007 Å |
| b | 17.626 ± 0.0007 Å |
| c | 23.0612 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7489 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0973 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0549 |
| Weighted residual factors for all reflections included in the refinement | 0.0571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.102 |
| 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. |
4117912.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. |
4117912.cif |
| 75050 | 2013-03-06 | cif/ Adding structures of 4117912 via cif-deposit CGI script. |
4117912.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.