Information card for entry 4069403

Structure parameters

• Formula: C18 H31 F5 Ni P2
• Calculated formula: C18 H31 F5 Ni P2
• SMILES: [Ni]([P](CC)(CC)CC)([P](CC)(CC)CC)(F)c1c(F)c(F)c(F)c(F)c1
• 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: 9.224 ± 0.003 Å
• b: 9.411 ± 0.003 Å
• c: 25.879 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2246.5 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No