Information card for entry 4121528

Structure parameters

• Formula: C34 H64 F6 Ni2 P4
• Calculated formula: C34 H64 F6 Ni2 P4
• SMILES: [C]12(=[C]([C]3(=[C](C(=C1F)F)([Ni]13[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)F)F)([Ni]12[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)F)F
• Title of publication: On the catalytic hydrodefluorination of fluoroaromatics using nickel complexes: the true role of the phosphine.
• Authors of publication: Arévalo, Alma; Tlahuext-Aca, Adrian; Flores-Alamo, Marcos; García, Juventino J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 12
• Pages of publication: 4634 - 4639
• a: 14.4757 ± 0.0004 Å
• b: 16.3546 ± 0.0005 Å
• c: 16.9708 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4017.74 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No