Information card for entry 7036657

Structure parameters

• Chemical name: (PPh2Me)(OTf)Ni[CF(PPh2Me)(CF2)3]
• Formula: C31 H26 F10 Ni O3 P2 S
• Calculated formula: C31 H26 F10 Ni O3 P2 S
• SMILES: [P+](C)(c1ccccc1)(c1ccccc1)C1([Ni]([P](C)(c2ccccc2)c2ccccc2)(OS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C1(F)F)F
• 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: 9.6468 ± 0.0004 Å
• b: 11.2237 ± 0.0005 Å
• c: 29.9461 ± 0.0011 Å
• α: 90°
• β: 91.21 ± 0.002°
• γ: 90°
• Cell volume: 3241.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No