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Information card for entry 7035948
Preview
| Coordinates | 7035948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H76 F6 Ni2 O P4 |
|---|---|
| Calculated formula | C47 H76 F6 Ni2 O P4 |
| SMILES | c1(ccccc1C(F)(F)F)[CH]1=[CH](C(=O)[CH]2=[CH](c3ccccc3C(F)(F)F)[Ni]32[P](C(C)C)(C(C)C)CC[P]3(C(C)C)C(C)C)[Ni]21[P](C(C)C)(C(C)C)CC[P]2(C(C)C)C(C)C |
| Title of publication | Tandem hydrogenation and condensation of fluorinated α,β-unsaturated ketones with primary amines, catalyzed by nickel. |
| Authors of publication | Castellanos-Blanco, Nahury; Flores-Alamo, Marcos; García, Juventino J |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 35 |
| Pages of publication | 15653 - 15663 |
| a | 14.9031 ± 0.0005 Å |
| b | 22.0459 ± 0.0006 Å |
| c | 15.6218 ± 0.0007 Å |
| α | 90° |
| β | 98.964 ± 0.003° |
| γ | 90° |
| Cell volume | 5069.9 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
7035948.cif |
| 161305 | 2015-10-09 | cif/ Updating files of 7035948, 7035949, 7035950 Original log message: Adding full bibliography for 7035948--7035950.cif. |
7035948.cif |
| 152503 | 2015-07-24 | cif/ Adding structures of 7035948, 7035949, 7035950 via cif-deposit CGI script. |
7035948.cif |
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Users of the data should acknowledge the original authors of the
structural data.