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Information card for entry 4084646
Preview
Coordinates | 4084646.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H75 Cl Fe Ni O2 P2 |
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Calculated formula | C52 H75 Cl Fe Ni O2 P2 |
SMILES | c12ccccc1c([Ni]1([P]([c]34[cH]5[Fe]6789%10%113([cH]3[cH]6[c]7([cH]9[cH]83)[P]1(C1CCCCC1)C1CCCCC1)[cH]4[cH]%10[cH]5%11)(C1CCCCC1)C1CCCCC1)Cl)ccc2.C1CCOC1.C1CCOC1 |
Title of publication | On the Feasibility of Nickel-Catalyzed Trifluoromethylation of Aryl Halides |
Authors of publication | Jover, Jesús; Miloserdov, Fedor M.; Benet-Buchholz, Jordi; Grushin, Vladimir V.; Maseras, Feliu |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 22 |
Pages of publication | 6531 |
a | 12.996 ± 0.001 Å |
b | 21.5901 ± 0.0016 Å |
c | 17.2447 ± 0.0013 Å |
α | 90° |
β | 97.752 ± 0.005° |
γ | 90° |
Cell volume | 4794.4 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.1019 |
Residual factor for significantly intense reflections | 0.0843 |
Weighted residual factors for significantly intense reflections | 0.2 |
Weighted residual factors for all reflections included in the refinement | 0.2088 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
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/4084646.html
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