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Information card for entry 7118024
Preview
| Coordinates | 7118024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H39 Fe N O3 P2 |
|---|---|
| Calculated formula | C18 H39 Fe N O3 P2 |
| SMILES | [FeH]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(OC=O)C#[O] |
| Title of publication | Selective conversion of glycerol to lactic acid with iron pincer precatalysts |
| Authors of publication | Liam S. Sharninghausen; Brandon Q. Mercado; Robert H. Crabtree; Nilay Hazari |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 16201 |
| a | 9.8949 ± 0.0007 Å |
| b | 17.1226 ± 0.0012 Å |
| c | 13.9266 ± 0.001 Å |
| α | 90° |
| β | 105.661 ± 0.003° |
| γ | 90° |
| Cell volume | 2271.9 ± 0.3 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566 ± 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 | 0.0907 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 169964 (current) | 2015-11-03 | cif/ Adding structures of 7118024 via cif-deposit CGI script. |
7118024.cif |
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Users of the data should acknowledge the original authors of the
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