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Information card for entry 4112774
Preview
| Coordinates | 4112774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H70 F12 N10 O12 Rh2 S4 |
|---|---|
| Calculated formula | C84 H70 F12 N10 O12 Rh2 S4 |
| SMILES | [Rh]1234([Rh]([O]=C5N2[C@@H]([C@H](N5S(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc2)([O]=C2N3[C@@H]([C@H](N2S(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc2)([O]=C2N4[C@@H]([C@H](N2S(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc2)(N2C(=[O]1)N(S(=O)(=O)C(F)(F)F)[C@@H]([C@H]2c1ccccc1)c1ccccc1)[N]#Cc1ccccc1)[N]#Cc1ccccc1.C1CCCCC1 |
| 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 | 13.267 ± 0.0017 Å |
| b | 21.482 ± 0.003 Å |
| c | 16.249 ± 0.002 Å |
| α | 90° |
| β | 90.439 ± 0.003° |
| γ | 90° |
| Cell volume | 4630.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.1792 |
| Weighted residual factors for all reflections included in the refinement | 0.1846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| 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. |
4112774.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4112774.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112774.cif |
| 65187 | 2012-09-05 | cif/ Adding structures of 4112774 via cif-deposit CGI script. |
4112774.cif |
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Users of the data should acknowledge the original authors of the
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