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Information card for entry 4088632
Preview
| Coordinates | 4088632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H59 B2 N P2 |
|---|---|
| Calculated formula | C28 H59 B2 N P2 |
| SMILES | [P]([BH3])(C1CCCCC1)(C1CCCCC1)CCNCC[P]([BH3])(C1CCCCC1)C1CCCCC1 |
| Title of publication | Selective Hydrogenation of Amides to Amines and Alcohols Catalyzed by Improved Iron Pincer Complexes |
| Authors of publication | Schneck, Felix; Assmann, Maik; Balmer, Markus; Harms, Klaus; Langer, Robert |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 11 |
| Pages of publication | 1931 |
| a | 6.4856 ± 0.0008 Å |
| b | 15.051 ± 0.004 Å |
| c | 17.126 ± 0.004 Å |
| α | 68.713 ± 0.018° |
| β | 89.288 ± 0.016° |
| γ | 78.376 ± 0.015° |
| Cell volume | 1522.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1048 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.588 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4088632.cif |
| 237732 | 2019-11-24 | cif/ Adding structures of 4088632 via cif-deposit CGI script. |
4088632.cif |
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Users of the data should acknowledge the original authors of the
structural data.