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Information card for entry 4068769
Preview
| Coordinates | 4068769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H44 Cl N5 P2 Ru |
|---|---|
| Calculated formula | C53 H44 Cl N5 P2 Ru |
| SMILES | [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)n3c4ccccc4nc3c3[n]1c(n1[n]2c(cc1C)C)ccc3 |
| Title of publication | Construction of Highly Active Ruthenium(II) NNN Complex Catalysts Bearing a Pyridyl-Supported Pyrazolyl-Imidazolyl Ligand for Transfer Hydrogenation of Ketones |
| Authors of publication | Zeng, Fanlong; Yu, Zhengkun |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 6 |
| Pages of publication | 1855 - 1862 |
| a | 12.1008 ± 0.0007 Å |
| b | 20.7883 ± 0.0011 Å |
| c | 17.5491 ± 0.001 Å |
| α | 90° |
| β | 96.518 ± 0.001° |
| γ | 90° |
| Cell volume | 4386 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178577 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/87. |
4068769.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4068769.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068769.cif |
| 39966 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068769, 4068770, 4068771 via cif-deposit CGI script. |
4068769.cif |
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Users of the data should acknowledge the original authors of the
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