Information card for entry 4067137

Structure parameters

• Formula: C32 H52 Ni P2
• Calculated formula: C32 H52 Ni P2
• SMILES: [Ni]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[CH]2=[CH]1C=Cc1cc3ccccc3cc21
• 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: 16.3019 ± 0.0025 Å
• b: 17.5047 ± 0.0027 Å
• c: 21.8455 ± 0.0034 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6233.8 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No