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Information card for entry 7045149
Preview
| Coordinates | 7045149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N3 Ni |
|---|---|
| Calculated formula | C12 H13 N3 Ni |
| SMILES | C12N(C=CN1CC(C#N)[Ni]1345=2[cH]2[cH]1[cH]3[cH]4[cH]52)C |
| Title of publication | Displacement of η<sup>5</sup>-cyclopentadienyl ligands from half-sandwich C,C-(NHC-cyanoalkyl)-nickel(ii) metallacycles: further insight into the structure of the resulting Cp-free nickelacycles and a catalytic activity study. |
| Authors of publication | Cardoso, Bernardo de P; Bernard-Schaaf, Jean-Marie; Shahane, Saurabh; Veiros, Luis F.; Chetcuti, Michael J.; Ritleng, Vincent |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 5 |
| Pages of publication | 1535 - 1547 |
| a | 8.4784 ± 0.0002 Å |
| b | 17.3913 ± 0.0005 Å |
| c | 8.5806 ± 0.0002 Å |
| α | 90° |
| β | 118.362 ± 0.001° |
| γ | 90° |
| Cell volume | 1113.34 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0347 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229471 (current) | 2019-11-17 | cif/ Updating files of 7045149, 7045150 Original log message: Adding full bibliography for 7045149--7045150.cif. |
7045149.cif |
| 204508 | 2017-12-23 | cif/ Adding structures of 7045149, 7045150 via cif-deposit CGI script. |
7045149.cif |
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Users of the data should acknowledge the original authors of the
structural data.