Information card for entry 4069404

Structure parameters

• Formula: C30 H60 F6 Ni2 P4
• Calculated formula: C30 H60 F6 Ni2 P4
• SMILES: [Ni]1([P](CC)(CC)CC)([P](CC)(CC)CC)[C]2(F)=[C]1(F)[C]1([Ni]([P](CC)(CC)CC)([P](CC)(CC)CC)[C]=1(F)C(=C2F)F)F
• Title of publication: A Combined Experimental and Computational Study of Unexpected C−F Bond Activation Intermediates and Selectivity in the Reaction of Pentafluorobenzene with a (PEt3)2Ni Synthon
• Authors of publication: Johnson, Samuel A.; Taylor, Erin T.; Cruise, Sean J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3842
• a: 19.371 ± 0.0019 Å
• b: 10.0468 ± 0.001 Å
• c: 41.31 ± 0.004 Å
• α: 90°
• β: 105.496 ± 0.004°
• γ: 90°
• Cell volume: 7747.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No