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Information card for entry 4068060
Preview
| Coordinates | 4068060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H39 N Ni O3 P2 |
|---|---|
| Calculated formula | C47 H39 N Ni O3 P2 |
| SMILES | [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2N(C(=O)CC)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(C#[O])C#[O].c1ccccc1 |
| Title of publication | Divergent Carbonylation Reactivity Preferences of Nickel Complexes Containing Amido Pincer Ligands: Migratory Insertion versus Reductive Elimination |
| Authors of publication | Liang, Lan-Chang; Hung, Yu-Ting; Huang, Yu-Lun; Chien, Pin-Shu; Lee, Pei-Ying; Chen, Wei-Chen |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 2 |
| Pages of publication | 700 |
| a | 10.804 ± 0.0003 Å |
| b | 16.496 ± 0.0011 Å |
| c | 22.579 ± 0.0005 Å |
| α | 90° |
| β | 76.16° |
| γ | 90° |
| Cell volume | 3907.3 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178506 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/80. |
4068060.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068060.cif |
| 38071 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4068054, 4068055, 4068056, 4068057, 4068058, 4068059, 4068060, 4068061, 4068062, 4068063 via cif-deposit CGI script. |
4068060.cif |
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Users of the data should acknowledge the original authors of the
structural data.