Information card for entry 4081437

Structure parameters

• Formula: C58 H66 B F24 N Ni P2
• Calculated formula: C58 H66 B F24 N Ni P2
• SMILES: [Ni]123([P](CN(C[P]1(C(C)C)C(C)C)C(C)C)(C(C)C)C(C)C)[C]1(=[C]2(C3(C1(C)C)C)C)C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Bis(diisopropylphosphinomethyl)amine Nickel(II) and Nickel(0) Complexes: Coordination Chemistry, Reactivity, and Catalytic Decarbonylative C‒H Arylation of Benzoxazole
• Authors of publication: Kruckenberg, Achim; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5153
• a: 12.7961 ± 0.0003 Å
• b: 14.0864 ± 0.0003 Å
• c: 18.5902 ± 0.0005 Å
• α: 76.759 ± 0.002°
• β: 70.954 ± 0.002°
• γ: 87.373 ± 0.002°
• Cell volume: 3081.73 ± 0.14 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No