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Information card for entry 4067596
Preview
| Coordinates | 4067596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H25 N2 O P |
|---|---|
| Calculated formula | C27 H25 N2 O P |
| SMILES | P(c1ccccc1)(c1ccccc1)NC(=O)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Phosphinoureas: Cooperative Ligands in Rhodium-Catalyzed Hydroformylation? On the Possibility of a Ligand-Assisted Reductive Elimination of the Aldehyde |
| Authors of publication | Meeuwissen, Jurjen; Sandee, Albertus J.; de Bruin, Bas; Siegler, Maxime A.; Spek, Anthony L.; Reek, Joost N. H. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 11 |
| Pages of publication | 2413 |
| a | 9.3963 ± 0.0004 Å |
| b | 12.0852 ± 0.0004 Å |
| c | 20.8958 ± 0.0012 Å |
| α | 92.021 ± 0.002° |
| β | 100.289 ± 0.002° |
| γ | 108.447 ± 0.002° |
| Cell volume | 2203.99 ± 0.18 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0737 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067596.cif |
| 178566 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/75. |
4067596.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067596.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067596.cif |
| 34240 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067596 via cif-deposit CGI script. |
4067596.cif |
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Users of the data should acknowledge the original authors of the
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