Information card for entry 4125859

Structure parameters

• Formula: C32 H28 F8 O6 P2 S2
• Calculated formula: C32 H28 F8 O6 P2 S2
• SMILES: c1(ccccc1)[P+](C)(/C(=C/C=C(\F)[P+](c1ccccc1)(c1ccccc1)C)F)c1ccccc1.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Generation of Hydrofluoronickelacycles from Trifluoroethylene and Ni(0): Ligand Effects on Regio-/Stereoselectivity and Reactivity.
• Authors of publication: Giffin, Kaitie A.; Pua, Lorraine A.; Piotrkowski, Sarah; Gabidullin, Bulat M.; Korobkov, Ilia; Hughes, Russell P.; Baker, R. Tom
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 11
• Pages of publication: 4075 - 4086
• a: 8.0635 ± 0.0008 Å
• b: 10.4307 ± 0.001 Å
• c: 11.0659 ± 0.0011 Å
• α: 99.725 ± 0.004°
• β: 98.579 ± 0.004°
• γ: 107.584 ± 0.003°
• Cell volume: 854.41 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No