Information card for entry 7036660

Structure parameters

• Chemical name: (Pyr)(OTf)Ni[CF(Pyr)(CF2)3]
• Formula: C15 H10 F10 N2 Ni O3 S
• Calculated formula: C15 H10 F10 N2 Ni O3 S
• SMILES: [Ni]1(OS(=O)(=O)C(F)(F)F)([n]2ccccc2)C(F)(F)C(F)(F)C(F)(F)C1(F)[n+]1ccccc1
• 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: 5.7833 ± 0.0003 Å
• b: 30.5465 ± 0.0014 Å
• c: 10.9199 ± 0.0006 Å
• α: 90°
• β: 91.979 ± 0.002°
• γ: 90°
• Cell volume: 1927.95 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No