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Information card for entry 4120943
Preview
| Coordinates | 4120943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H88 N3 Ni Si2 |
|---|---|
| Calculated formula | C46 H88 N3 Ni Si2 |
| SMILES | c1(c(cccc1C(C)C)C(C)C)N([Si](C)(C)C)[Ni]N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C.C(CCC)[N+](CCCC)(CCCC)CCCC |
| Title of publication | A Structurally Rigid Bis(amido) Ligand Framework in Low-Coordinate Ni(I), Ni(II), and Ni(III) Analogues Provides Access to a Ni(III) Methyl Complex via Oxidative Addition |
| Authors of publication | Michael I. Lipschutz; Xinzheng Yang; Ruchira Chatterjee; T. Don Tilley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 15298 - 15301 |
| a | 10.7683 ± 0.0006 Å |
| b | 19.845 ± 0.0012 Å |
| c | 22.5472 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4818.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120943.cif |
| 178986 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09. |
4120943.cif |
| 107052 | 2014-03-17 | cif/ Adding structures of 4120943 via cif-deposit CGI script. |
4120943.cif |
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Users of the data should acknowledge the original authors of the
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