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Information card for entry 4084850
Preview
| Coordinates | 4084850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H38 B Fe N3 O P2 |
|---|---|
| Calculated formula | C18 H38 B Fe N3 O P2 |
| SMILES | [FeH]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])[H][BH3] |
| Title of publication | Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion Mechanism |
| Authors of publication | Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 23 |
| Pages of publication | 6905 |
| a | 11.5662 ± 0.001 Å |
| b | 13.0257 ± 0.0012 Å |
| c | 15.2625 ± 0.0014 Å |
| α | 90° |
| β | 90.122 ± 0.003° |
| γ | 90° |
| Cell volume | 2299.4 ± 0.4 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.0493 |
| Weighted residual factors for all reflections included in the refinement | 0.0512 |
| Goodness-of-fit parameter for significantly intense reflections | 2.58 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.19 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4084850.cif |
| 131497 | 2015-02-08 | cif/ Updating files of 4084845, 4084846, 4084847, 4084848, 4084849, 4084850 Original log message: Adding full bibliography for 4084845--4084850.cif. |
4084850.cif |
| 127759 | 2014-11-21 | cif/ Adding structures of 4084845, 4084846, 4084847, 4084848, 4084849, 4084850 via cif-deposit CGI script. |
4084850.cif |
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Users of the data should acknowledge the original authors of the
structural data.