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Information card for entry 4064542
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Coordinates | 4064542.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (Rucaphos)NiCl2, 14 in manuscript |
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Formula | C40 H32 Cl2 Ni P2 |
Calculated formula | C40 H32 Cl2 Ni P2 |
SMILES | [Ni]1(Cl)(Cl)[P](c2cccc3C4CCC(c23)c2c([P]1(c1ccccc1)c1ccccc1)cccc42)(c1ccccc1)c1ccccc1 |
Title of publication | Highly Efficient Nickel-Catalyzed 2-Methyl-3-butenenitrile Isomerization: Applications and Mechanistic Studies Employing the TTP Ligand Family |
Authors of publication | Tauchert, Michael E.; Warth, Daniel C. M.; Braun, Sebastian M.; Gruber, Irene; Ziesak, Alexandra; Rominger, Frank; Hofmann, Peter |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 10 |
Pages of publication | 2790 |
a | 16.2756 ± 0.0003 Å |
b | 10.8845 ± 0.0002 Å |
c | 20.0927 ± 0.0004 Å |
α | 90° |
β | 102.29 ± 0.001° |
γ | 90° |
Cell volume | 3477.88 ± 0.11 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0797 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.0946 |
Weighted residual factors for all reflections included in the refinement | 0.1081 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4064542.html
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