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Information card for entry 4070940
Preview
| Coordinates | 4070940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H56 N2 Ni2 P6 |
|---|---|
| Calculated formula | C58 H56 N2 Ni2 P6 |
| SMILES | c1(ccccc1)[P]1(c2ccccc2)[Ni]23(C#N)[P](c4ccccc4)(c4ccccc4)CC[P]2(CC1)[Ni]12([P](c4ccccc4)(c4ccccc4)CC[P]32CC[P]1(c1ccccc1)c1ccccc1)C#N |
| Title of publication | P−C Bond Scission at the TRIPHOS Ligand and C−CN Bond Cleavage in 2-Methyl-3-butenenitrile with [Ni(COD)2] |
| Authors of publication | Acosta-Ramírez, Alberto; Flores-Álamo, Marcos; Jones, William D.; García, Juventino J. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 8 |
| Pages of publication | 1834 |
| a | 12.987 ± 0.0013 Å |
| b | 14.438 ± 0.0014 Å |
| c | 13.769 ± 0.0011 Å |
| α | 90° |
| β | 92.25 ± 0.008° |
| γ | 90° |
| Cell volume | 2579.8 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178598 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/09. |
4070940.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070940.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070940.cif |
| 42871 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070940 via cif-deposit CGI script. |
4070940.cif |
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Users of the data should acknowledge the original authors of the
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