Information card for entry 4110416

Structure parameters

• Formula: C30 H62 F2 Ni2 P4
• Calculated formula: C30 H62 F2 Ni2 P4
• SMILES: C(C)[P](CC)([Ni]12([Ni]3([P](CC)(CC)CC)([P](CC)(CC)CC)[C]41C=C(C(F)=C[C]23=4)F)[P](CC)(CC)CC)CC
• Title of publication: Nickel(0)-Catalyzed Isomerization of an Aryne Complex: Formation of a Dinuclear Ni(I) Complex via C-H Rather than C-F Bond Activation
• Authors of publication: Alana L. Keen; Samuel A. Johnson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 1806 - 1807
• a: 11.6003 ± 0.0014 Å
• b: 18.254 ± 0.002 Å
• c: 17.654 ± 0.002 Å
• α: 90°
• β: 91.647 ± 0.001°
• γ: 90°
• Cell volume: 3736.7 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No