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Information card for entry 4085989
Preview
| Coordinates | 4085989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H36 Cl Ir N2 O P0 S |
|---|---|
| Calculated formula | C22 H36 Cl Ir N2 O S |
| SMILES | [Ir]12(Cl)([S](c3ccccc3)CC[NH]1CCN1CCOCC1)[CH]1=[CH]2CCCCCC1 |
| Title of publication | Air-Stable NNS (ENENES) Ligands and Their Well-Defined Ruthenium and Iridium Complexes for Molecular Catalysis |
| Authors of publication | Dub, Pavel A.; Scott, Brian L.; Gordon, John C. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 18 |
| Pages of publication | 4464 |
| a | 11.993 ± 0.004 Å |
| b | 18.945 ± 0.006 Å |
| c | 20.2 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4590 ± 3 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 8 |
| 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 | 0.0214 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0434 |
| Weighted residual factors for all reflections included in the refinement | 0.0443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4085989.cif |
| 160558 | 2015-10-06 | cif/ Updating files of 4085982, 4085983, 4085984, 4085985, 4085986, 4085987, 4085988, 4085989, 4085990, 4085991, 4085992, 4085993, 4085994 Original log message: Adding full bibliography for 4085982--4085994.cif. |
4085989.cif |
| 139783 | 2015-06-30 | cif/ Adding structures of 4085982, 4085983, 4085984, 4085985, 4085986, 4085987, 4085988, 4085989, 4085990, 4085991, 4085992, 4085993, 4085994 via cif-deposit CGI script. |
4085989.cif |
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Users of the data should acknowledge the original authors of the
structural data.