Information card for entry 4082149

Structure parameters

• Formula: C27 H23 F10 Ni O3 P S2
• Calculated formula: C27 H23 F10 Ni O3 P S2
• SMILES: S(=O)(=O)(O[Ni]12[S](c3c([P+](c4ccccc4)(c4ccccc4)C1(F)C(F)(F)C(F)(F)C2(F)F)cc(cc3)C)C(C)C)C(F)(F)F
• Title of publication: Activation of C‒F and Ni‒C Bonds of [P,S]-Ligated Nickel Perfluorometallacycles
• Authors of publication: Giffin, Kaitie A.; Harrison, Daniel J.; Korobkov, Ilia; Baker, R. Tom
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7424
• a: 9.8682 ± 0.001 Å
• b: 10.2193 ± 0.0011 Å
• c: 16.1854 ± 0.0018 Å
• α: 90.075 ± 0.005°
• β: 91.874 ± 0.005°
• γ: 115.28 ± 0.004°
• Cell volume: 1474.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No