Information card for entry 4063633

Structure parameters

• Formula: C30 H62 F4 Ni2 P4
• Calculated formula: C30 H62 F4 Ni2 P4
• SMILES: [Ni]1([P](CC)(CC)CC)([P](CC)(CC)CC)[C]2(F)[C]3([Ni]([P](CC)(CC)CC)([P](CC)(CC)CC)[CH]=3C(=C(F)[CH]1=2)F)F
• 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: 14.8226 ± 0.0016 Å
• b: 13.4117 ± 0.0014 Å
• c: 23.6234 ± 0.0018 Å
• α: 90°
• β: 126.885 ± 0.004°
• γ: 90°
• Cell volume: 3756.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No