Information card for entry 7035949

Structure parameters

• Formula: C45 H76 F2 Ni2 O P4
• Calculated formula: C45 H76 F2 Ni2 O P4
• SMILES: c1(ccc(cc1)F)[CH]1=[CH](C(=O)[CH]2=[CH](c3ccc(cc3)F)[Ni]32[P](CC[P]3(C(C)C)C(C)C)(C(C)C)C(C)C)[Ni]21[P](CC[P]2(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Tandem hydrogenation and condensation of fluorinated α,β-unsaturated ketones with primary amines, catalyzed by nickel.
• Authors of publication: Castellanos-Blanco, Nahury; Flores-Alamo, Marcos; García, Juventino J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15653 - 15663
• a: 14.4964 ± 0.0008 Å
• b: 15.4616 ± 0.0009 Å
• c: 21.4898 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4816.7 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.1201
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No