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Information card for entry 1518097
Preview
| Coordinates | 1518097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H78 Cl2 Ir N2 O6.5 P2 S2 |
|---|---|
| Calculated formula | C60 H78 Cl2 Ir N2 O6.5 P2 S2 |
| SMILES | [IrH]123([P@@](N=S(O2)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C)(c2cccc4c2Oc2c([P@]1(N=S(O3)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccccc1)cccc2C4(C)C)c1ccccc1)[OH2].ClCCl.O(CC)CC |
| Title of publication | Dehydrogenation of formic acid by Ir–bisMETAMORPhos complexes: experimental and computational insight into the role of a cooperative ligand |
| Authors of publication | Oldenhof, Sander; Lutz, Martin; de Bruin, Bas; Ivar van der Vlugt, Jarl; Reek, Joost N. H. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1027 |
| a | 11.6106 ± 0.0003 Å |
| b | 17.2668 ± 0.0006 Å |
| c | 18.6161 ± 0.0004 Å |
| α | 113.198 ± 0.002° |
| β | 95.475 ± 0.002° |
| γ | 105.211 ± 0.001° |
| Cell volume | 3226 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518097.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1518097.cif |
| 133100 | 2015-03-06 | cif/ Updating files of 1518097 Original log message: Adding full bibliography for 1518097.cif. |
1518097.cif |
| 125710 | 2014-10-23 | cif/ Adding structures of 1518097 via cif-deposit CGI script. |
1518097.cif |
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