Information card for entry 4089286

Structure parameters

• Common name: C39H48F12N4NiP4PdS2
• Formula: C39 H48 F12 N4 Ni P4 Pd S2
• Calculated formula: C39 H48 F12 N4 Ni P4 Pd S2
• SMILES: [Pd]123([Ni]456[S]2CC[N]25CC[N]6(CC[S]34)CC2)[P](c2ccccc2)(c2ccccc2)CCC[P]1(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.C(#N)C
• Title of publication: Discrete Air-Stable Nickel(II)‒Palladium(II) Complexes as Catalysts for Suzuki‒Miyaura Reactions
• Authors of publication: Zhao, Tiankun; Ghosh, Pokhraj; Martinez, Zachary; Liu, Xufeng; Meng, Xianggao; Darensbourg, Marcetta Y.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 9
• Pages of publication: 1822
• a: 11.3512 ± 0.001 Å
• b: 25.427 ± 0.002 Å
• c: 15.7007 ± 0.0013 Å
• α: 90°
• β: 100.983 ± 0.0011°
• γ: 90°
• Cell volume: 4448.6 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No