Information card for entry 4067141

Structure parameters

• Formula: C24 H52 Ni P2
• Calculated formula: C24 H52 Ni P2
• SMILES: CC[C]1#[C]([Ni]1([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C)CC
• 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: 12.854 ± 0.0015 Å
• b: 11.5975 ± 0.0013 Å
• c: 18.859 ± 0.002 Å
• α: 90°
• β: 102.332 ± 0.001°
• γ: 90°
• Cell volume: 2746.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No