Information card for entry 4063635

Structure parameters

• Formula: C30 H61 F3 Ni2 P4
• Calculated formula: C30 H61 F3 Ni2 P4
• Title of publication: Characterization of Intermediates in the C−F Activation of Tetrafluorobenzenes using a Reactive Ni(PEt3)2Synthon: Combined Computational and Experimental Investigation
• Authors of publication: Johnson, Samuel A.; Mroz, Natalia M.; Valdizon, René; Murray, Scott
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 441
• a: 10.515 ± 0.0014 Å
• b: 19.138 ± 0.003 Å
• c: 20.958 ± 0.003 Å
• α: 116.821 ± 0.002°
• β: 90.686 ± 0.002°
• γ: 101.406 ± 0.002°
• Cell volume: 3664.7 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No