Information card for entry 4081435

Structure parameters

• Formula: C31 H53 N Ni P2
• Calculated formula: C31 H53 N Ni P2
• SMILES: [Ni]1([P](CN(C[P]1(C(C)C)C(C)C)C(C)C)(C(C)C)C(C)C)(Cc1ccccc1)Cc1ccccc1
• 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: 10.1007 ± 0.0004 Å
• b: 14.768 ± 0.0005 Å
• c: 20.7811 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3099.86 ± 0.18 ų
• Cell temperature: 115 ± 1 K
• Ambient diffraction temperature: 115 ± 1 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: 0.0305
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No