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Information card for entry 7036663
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Coordinates | 7036663.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [1,2,4-(S),(Ph2P),Me(C6H3)]Ni(C4F8)(Na)(18-Crown-6) |
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Formula | C47 H64 F8 N0 Na Ni O9 P S |
Calculated formula | C47 H64 F8 Na Ni O9 P S |
SMILES | c12c(ccc(c1)C)S[Ni]1([P]2(c2ccccc2)c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[O]12CC[O]3CC[O]4CC[O](CC[O]5CC[O]6CC1)[Na]23456([O]1CCCC1)[O]1CCCC1.C1CCCO1 |
Title of publication | Brønsted acid-promoted C-F bond activation in [P,S]-ligated neutral and anionic perfluoronickelacyclopentanes. |
Authors of publication | Giffin, Kaitie A.; Korobkov, Ilia; Baker, R. Tom |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 45 |
Pages of publication | 19587 - 19596 |
a | 22.8948 ± 0.0006 Å |
b | 13.9815 ± 0.0004 Å |
c | 34.7205 ± 0.001 Å |
α | 90° |
β | 103.643 ± 0.0012° |
γ | 90° |
Cell volume | 10800.6 ± 0.5 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 9 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0841 |
Residual factor for significantly intense reflections | 0.0673 |
Weighted residual factors for significantly intense reflections | 0.1772 |
Weighted residual factors for all reflections included in the refinement | 0.1893 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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