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Information card for entry 4112775
Preview
| Coordinates | 4112775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H72 F12 N8 O16 Rh2 S4 |
|---|---|
| Calculated formula | C74 H72 F12 N8 O16 Rh2 S4 |
| SMILES | [Rh]1234([Rh]([O]=C(O1)C)(OC1=[N]3[C@@H]([C@H](N1S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)(OC1=[N]4[C@@H]([C@H](N1S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)([N]1=C(O2)N(S(=O)(=O)C(F)(F)F)[C@@H]([C@H]1c1ccccc1)c1ccccc1)[O](CC)CC)[O]=C1N[C@@H]([C@H](N1S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1.O(CC)CC |
| Title of publication | A New Chiral Rh(II) Catalyst for Enantioselective [2 + 1]-Cycloaddition. Mechanistic Implications and Applications |
| Authors of publication | Yan Lou; Manabu Horikawa; Robin A. Kloster; Natalie A. Hawryluk; E. J. Corey |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 8916 - 8918 |
| a | 14.2337 ± 0.0014 Å |
| b | 13.821 ± 0.0015 Å |
| c | 20.4729 ± 0.0018 Å |
| α | 90° |
| β | 91.568 ± 0.002° |
| γ | 90° |
| Cell volume | 4026 ± 0.7 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1105 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178898 (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 4/11/27. |
4112775.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112775.cif |
| 65188 | 2012-09-05 | cif/ Adding structures of 4112775 via cif-deposit CGI script. |
4112775.cif |
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Users of the data should acknowledge the original authors of the
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