Information card for entry 4067140

Structure parameters

• Formula: C23 H35 F4 Ni P
• Calculated formula: C23 H35 F4 Ni P
• SMILES: [Ni]12([P](C(C)C)(C(C)C)C(C)C)(c3c(c(cc(c3F)F)F)F)[CH]3=[CH]1C2CCCCC3
• 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: 10.2723 ± 0.0012 Å
• b: 12.3685 ± 0.0014 Å
• c: 18.484 ± 0.002 Å
• α: 90°
• β: 98.796 ± 0.001°
• γ: 90°
• Cell volume: 2320.8 ± 0.5 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: 0.0827
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No