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Information card for entry 7054990
Preview
| Coordinates | 7054990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H19 Cl3 N4 Ni O |
|---|---|
| Calculated formula | C12 H19 Cl3 N4 Ni O |
| SMILES | [Ni](Cl)(Cl)(Cl)[n]1cccn1CCOCCn1cc[n+](C)c1C |
| Title of publication | Zwitterionic Ni(ii) complexes bearing pyrazolyl-ether-imidazolium ligands: synthesis, structural characterization and use in ethylene oligomerization |
| Authors of publication | Ulbrich, Ana H. D. P. S.; Milani, Jorge L. S.; Roisnel, Thierry; Carpentier, Jean-François; Casagrande, Osvaldo L. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 9 |
| Pages of publication | 7234 |
| a | 13.383 ± 0.0006 Å |
| b | 7.7341 ± 0.0003 Å |
| c | 17.1341 ± 0.0007 Å |
| α | 90° |
| β | 104.377 ± 0.002° |
| γ | 90° |
| Cell volume | 1717.93 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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 |
|---|---|---|---|
| 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. |
7054990.cif |
| 155217 | 2015-09-08 | cif/ Updating files of 7054987, 7054988, 7054989, 7054990, 7054991 Original log message: Adding full bibliography for 7054987--7054991.cif. |
7054990.cif |
| 144571 | 2015-07-11 | cif/ Adding structures of 7054987, 7054988, 7054989, 7054990, 7054991 via cif-deposit CGI script. |
7054990.cif |
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Users of the data should acknowledge the original authors of the
structural data.