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Information card for entry 4065562
Preview
| Coordinates | 4065562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (dippe)Ni(h2-1,4-dicyanonaphthalene) |
|---|---|
| Formula | C26 H38 N2 Ni P2 |
| Calculated formula | C26 H38 N2 Ni P2 |
| SMILES | [Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[C]1(=[CH]2C=C(c2ccccc12)C#N)C#N |
| Title of publication | C−CN Bond Activation of Aromatic Nitriles and Fluxionality of the η2-Arene Intermediates: Experimental and Theoretical Investigations |
| Authors of publication | Li, Ting; García, Juventino J.; Brennessel, William W.; Jones, William D. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 11 |
| Pages of publication | 2430 |
| a | 10.3484 ± 0.0011 Å |
| b | 16.1122 ± 0.0017 Å |
| c | 16.7162 ± 0.0018 Å |
| α | 71.985 ± 0.002° |
| β | 81.383 ± 0.002° |
| γ | 77.661 ± 0.002° |
| Cell volume | 2578.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178548 (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 4/06/55. |
4065562.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065562.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065562.cif |
| 33605 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065555, 4065556, 4065557, 4065558, 4065559, 4065560, 4065561, 4065562, 4065563, 4065564, 4065565 via cif-deposit CGI script. |
4065562.cif |
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Users of the data should acknowledge the original authors of the
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