Information card for entry 4067138

Structure parameters

• Formula: C24 H44 F4 Ni P2
• Calculated formula: C24 H42 F4 Ni P2
• SMILES: [NiH]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)c1c(F)c(F)cc(F)c1F
• Title of publication: Carbon−Hydrogen Bond Oxidative Addition of Partially Fluorinated Aromatics to a Ni(PiPr3)2Synthon: The Influence of Steric Bulk on the Thermodynamics and Kinetics of C−H Bond Activation
• Authors of publication: Hatnean, Jillian A.; Beck, Robert; Borrelli, Jenna D.; Johnson, Samuel A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 6077
• a: 10.887 ± 0.0009 Å
• b: 13.494 ± 0.0011 Å
• c: 20.7527 ± 0.0013 Å
• α: 90°
• β: 113.002 ± 0.003°
• γ: 90°
• Cell volume: 2806.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No