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Information card for entry 4075518
Preview
| Coordinates | 4075518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H71 O2 P4 Rh |
|---|---|
| Calculated formula | C37 H71 O2 P4 Rh |
| SMILES | [Rh]12([P@]3([C@H](CCC3)[C@@H]3[P@]1(CCC3)C(C)(C)C)C(C)(C)C)[P@]1([C@H](CCC1)[C@@H]1[P@]2(CCC1)C(C)(C)C)C(C)(C)C.[O-]C(=CC(=O)C)C |
| Title of publication | Evaluation of Asymmetric Hydrogenation Ligands in Asymmetric Hydroformylation Reactions. Highly Enantioselective Ligands Based on Bis-phosphacycles |
| Authors of publication | Axtell, Alex T.; Klosin, Jerzy; Abboud, Khalil A. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 21 |
| Pages of publication | 5003 |
| a | 12.96 ± 0.001 Å |
| b | 14.822 ± 0.0011 Å |
| c | 20.9965 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4033.3 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4075518.cif |
| 178644 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55. |
4075518.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4075518.cif |
| 49289 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075518, 4075519 via cif-deposit CGI script. |
4075518.cif |
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Users of the data should acknowledge the original authors of the
structural data.