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Information card for entry 4084988
Preview
| Coordinates | 4084988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H62 Cl2 N2 Ni P4 S2 |
|---|---|
| Calculated formula | C58 H62 Cl2 N2 Ni P4 S2 |
| SMILES | C1[P+](N(CCCSC)[P](c2ccccc2)([Ni]21C[P+](c1ccccc1)(N(CCCSC)[P]2(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-] |
| Title of publication | Facile and Room-Temperature Activation of Csp3‒Cl Bonds by Cheap and Air-Stable Nickel(II) Complexes of (N-Thioether) DPPA-Type Ligands |
| Authors of publication | Ghisolfi, Alessio; Condello, Francesca; Fliedel, Christophe; Rosa, Vitor; Braunstein, Pierre |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 11 |
| Pages of publication | 2255 |
| a | 14.0055 ± 0.0005 Å |
| b | 12.5518 ± 0.0006 Å |
| c | 20.8507 ± 0.0007 Å |
| α | 90° |
| β | 131.757 ± 0.002° |
| γ | 90° |
| Cell volume | 2734.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.11 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178738 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/49. |
4084988.cif |
| 141390 | 2015-07-09 | cif/ Updating files of 4084985, 4084986, 4084987, 4084988 Original log message: Adding full bibliography for 4084985--4084988.cif. |
4084988.cif |
| 128454 | 2014-12-07 | cif/ Adding structures of 4084985, 4084986, 4084987, 4084988 via cif-deposit CGI script. |
4084988.cif |
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Users of the data should acknowledge the original authors of the
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