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Information card for entry 1529368
Preview
| Coordinates | 1529368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H46 F8 N2 Ni O |
|---|---|
| Calculated formula | C37 H46 F8 N2 Ni O |
| SMILES | [Ni]1([OH2])(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)C(F)(F)C(F)(F)C(F)(F)C1(F)F.c1ccccc1 |
| 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 | 16.5255 ± 0.0008 Å |
| b | 10.6186 ± 0.0005 Å |
| c | 20.8839 ± 0.0009 Å |
| α | 90° |
| β | 101.931 ± 0.002° |
| γ | 90° |
| Cell volume | 3585.5 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
1529368.cif |
| 170982 | 2015-12-09 | cif/ Updating files of 1529364, 1529365, 1529366, 1529367, 1529368 Original log message: Adding full bibliography for 1529364--1529368.cif. |
1529368.cif |
| 153039 | 2015-08-07 | cif/ Adding structures of 1529364, 1529365, 1529366, 1529367, 1529368 via cif-deposit CGI script. |
1529368.cif |
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Users of the data should acknowledge the original authors of the
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