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Information card for entry 4127211
Preview
| Coordinates | 4127211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H47 Ir O P2 |
|---|---|
| Calculated formula | C26 H47 Ir O P2 |
| SMILES | [IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C |
| 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 | 11.3358 ± 0.0004 Å |
| b | 15.675 ± 0.0006 Å |
| c | 16.0379 ± 0.0006 Å |
| α | 90° |
| β | 106.301 ± 0.001° |
| γ | 90° |
| Cell volume | 2735.19 ± 0.18 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206948 (current) | 2018-03-15 | cif/ Adding structures of 4127211 via cif-deposit CGI script. |
4127211.cif |
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Users of the data should acknowledge the original authors of the
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