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Information card for entry 4064662
Preview
| Coordinates | 4064662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H24 Cl N3 Ni |
|---|---|
| Calculated formula | C21 H24 Cl N3 Ni |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Ni]2345(=C1N(C=CN1c1c(cc(cc1C)C)C)CCCC#N)Cl |
| Title of publication | Intramolecular Nitrile C‒H Bond Activation in Nickel NHC Complexes: A Route to New Nickelacycles |
| Authors of publication | Oertel, Anna Magdalena; Freudenreich, Julien; Gein, Jordan; Ritleng, Vincent; Veiros, Luis F.; Chetcuti, Michael J. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 12 |
| Pages of publication | 3400 |
| a | 12.5973 ± 0.0007 Å |
| b | 10.542 ± 0.0003 Å |
| c | 15.9021 ± 0.0009 Å |
| α | 90° |
| β | 110.575 ± 0.002° |
| γ | 90° |
| Cell volume | 1977.1 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0828 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178540 (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 4/06/46. |
4064662.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064662.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064662.cif |
| 32986 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064662, 4064663, 4064664, 4064665 via cif-deposit CGI script. |
4064662.cif |
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Users of the data should acknowledge the original authors of the
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