Information card for entry 4081441

Structure parameters

• Formula: C21 H41 N Ni O P2
• Calculated formula: C21 H41 N Ni O P2
• SMILES: [Ni]12([P](CN(C[P]1(C(C)C)C(C)C)Cc1occc1)(C(C)C)C(C)C)[CH2]=[CH2]2
• 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: 7.62335 ± 0.00017 Å
• b: 16.8 ± 0.0003 Å
• c: 18.4072 ± 0.0004 Å
• α: 90°
• β: 99.531 ± 0.002°
• γ: 90°
• Cell volume: 2324.91 ± 0.08 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No