Information card for entry 4069402

Structure parameters

• Formula: C30 H61 F5 Ni2 P4
• Calculated formula: C30 H61 F5 Ni2 P4
• 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: 19.195 ± 0.003 Å
• b: 10.0767 ± 0.0016 Å
• c: 41.554 ± 0.006 Å
• α: 90°
• β: 105.297 ± 0.006°
• γ: 90°
• Cell volume: 7753 ± 2 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: 0.0603
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No