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Information card for entry 1529364
Preview
| Coordinates | 1529364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ni[k2-(CF2)4-](ItBu)[P(OiPr)3]2 |
|---|---|
| Formula | C24 H41 F8 N2 Ni O3 P |
| Calculated formula | C24 H41 F8 N2 Ni O3 P |
| SMILES | [Ni]1([P](OC(C)C)(OC(C)C)OC(C)C)(C(C(C(C1(F)F)(F)F)(F)F)(F)F)=C1N(C=CN1C(C)(C)C)C(C)(C)C |
| Title of publication | A T-shaped Ni[κ2-(CF2)4‒] NHC complex: unusual Csp3‒F and M‒CFbond functionalization reactions |
| Authors of publication | Andrella, Nicholas O.; Sicard, Alexandre J.; Gorelsky, Serge I.; Korobkov, Ilia; Baker, R. Tom |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 6392 |
| a | 15.5474 ± 0.0012 Å |
| b | 9.9548 ± 0.0008 Å |
| c | 19.6379 ± 0.0015 Å |
| α | 90° |
| β | 92.862 ± 0.004° |
| γ | 90° |
| Cell volume | 3035.6 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529364.cif |
| 170982 | 2015-12-09 | cif/ Updating files of 1529364, 1529365, 1529366, 1529367, 1529368 Original log message: Adding full bibliography for 1529364--1529368.cif. |
1529364.cif |
| 153039 | 2015-08-07 | cif/ Adding structures of 1529364, 1529365, 1529366, 1529367, 1529368 via cif-deposit CGI script. |
1529364.cif |
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Users of the data should acknowledge the original authors of the
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