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Information card for entry 4127212
Preview
| Coordinates | 4127212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H42 Cl Ir N O3 P |
|---|---|
| Calculated formula | C29 H42 Cl Ir N O3 P |
| SMILES | [IrH]12(Cl)([P](Oc3c2c2c(cc3)ccc3ccc[n]1c23)(C(C)(C)C)C(C)(C)C)[O]1CCCC1.O1CCCC1 |
| Title of publication | Transfer Hydrogenation of Alkenes Using Ethanol Catalyzed by A NCP Pincer Iridium Complex: Scope and Mechanism. |
| Authors of publication | Wang, Yulei; Huang, Zhidao; Leng, Xuebing; Zhu, Huping; Liu, Guixia; Huang, Zheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| a | 10.849 ± 0.002 Å |
| b | 25.462 ± 0.005 Å |
| c | 11.036 ± 0.002 Å |
| α | 90° |
| β | 103.729 ± 0.004° |
| γ | 90° |
| Cell volume | 2961.5 ± 1 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 7 |
| 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.793 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206949 (current) | 2018-03-15 | cif/ Adding structures of 4127212 via cif-deposit CGI script. |
4127212.cif |
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Users of the data should acknowledge the original authors of the
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