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Information card for entry 4068894
Preview
| Coordinates | 4068894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H44 P2 |
|---|---|
| Calculated formula | C58 H44 P2 |
| SMILES | P(C1=C(C2=C(P(c3ccccc3)c3ccccc3)C3c4c(C2(C)c2c3cccc2)cccc4)C2(c3c(C1c1c2cccc1)cccc3)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Can a Butadiene-Based Architecture Compete with its Biaryl Counterpart in Asymmetric Catalysis? Enantiopure Me-CATPHOS, a Remarkably Efficient Ligand for Asymmetric Hydrogenation |
| Authors of publication | Doherty, Simon; Smyth, Catherine H.; Harriman, Anthony; Harrington, Ross W.; Clegg, William |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 3 |
| Pages of publication | 888 |
| a | 10.2668 ± 0.0002 Å |
| b | 39.5599 ± 0.0006 Å |
| c | 10.3939 ± 0.0002 Å |
| α | 90° |
| β | 92.417 ± 0.002° |
| γ | 90° |
| Cell volume | 4217.76 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4068894.cif |
| 178578 | 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 4/06/88. |
4068894.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068894.cif |
| 40025 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068894, 4068895 via cif-deposit CGI script. |
4068894.cif |
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Users of the data should acknowledge the original authors of the
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