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Information card for entry 4123662
Preview
| Coordinates | 4123662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H49 Cl N2 O2 W |
|---|---|
| Calculated formula | C49 H49 Cl N2 O2 W |
| SMILES | [W](Cl)(=O)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Oc1c(cccc1c1ccccc1)c1ccccc1)=CC(C)(C)c1ccccc1 |
| Title of publication | Cationic tungsten-oxo-alkylidene-N-heterocyclic carbene complexes: highly active olefin metathesis catalysts. |
| Authors of publication | Schowner, Roman; Frey, Wolfgang; Buchmeiser, Michael R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6188 - 6191 |
| a | 11.7504 ± 0.0012 Å |
| b | 21.999 ± 0.002 Å |
| c | 16.676 ± 0.002 Å |
| α | 90° |
| β | 103.918 ± 0.003° |
| γ | 90° |
| Cell volume | 4184.1 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1311 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123662.cif |
| 138246 | 2015-06-05 | cif/ Updating files of 4123661, 4123662, 4123663, 4123664 Original log message: Adding full bibliography for 4123661--4123664.cif. |
4123662.cif |
| 136789 | 2015-05-18 | cif/ Adding structures of 4123662 via cif-deposit CGI script. |
4123662.cif |
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Users of the data should acknowledge the original authors of the
structural data.