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Information card for entry 4117653
Preview
| Coordinates | 4117653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H50 B Cl2 F3 N O P2 Rh S |
|---|---|
| Calculated formula | C28 H50 B Cl2 F3 N O P2 Rh S |
| SMILES | [RhH]12([P](C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(=O)c1c(cccc1)[S]2C)[N]#CC[B](F)(F)F.C(Cl)Cl |
| Title of publication | Intermolecular Hydroacylation: High Activity Rhodium Catalysts Containing Small-Bite-Angle Diphosphine Ligands |
| Authors of publication | Adrian B. Chaplin; Joel F. Hooper; Andrew S. Weller; Michael C. Willis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 4885 - 4897 |
| a | 9.8396 ± 0.0003 Å |
| b | 10.9979 ± 0.0003 Å |
| c | 15.9861 ± 0.0004 Å |
| α | 90° |
| β | 97.7476 ± 0.0012° |
| γ | 90° |
| Cell volume | 1714.14 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 10 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178947 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76. |
4117653.cif |
| 74774 | 2013-03-03 | cif/ Adding structures of 4117653 via cif-deposit CGI script. |
4117653.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.