Information card for entry 1529366

Structure parameters

• Common name: Ni[κ1-(cyclo-C4F7)](SIPr)(OTf)
• Formula: C35 H45 F10 N2 Ni O3 S
• Calculated formula: C35 H45 F10 N2 Ni O3 S
• Title of publication: A T-shaped Ni[κ2-(CF2)4‒] NHC complex: unusual Csp3‒F and M‒CFbond functionalization reactions
• Authors of publication: Andrella, Nicholas O.; Sicard, Alexandre J.; Gorelsky, Serge I.; Korobkov, Ilia; Baker, R. Tom
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6392
• a: 10.2361 ± 0.0005 Å
• b: 16.5042 ± 0.0008 Å
• c: 22.6115 ± 0.0011 Å
• α: 90°
• β: 90.96 ± 0.002°
• γ: 90°
• Cell volume: 3819.4 ± 0.3 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: 0.0727
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No