Information card for entry 4081439

Structure parameters

• Formula: C40 H63 N Ni P2
• Calculated formula: C40 H63 N Ni P2
• SMILES: [Ni]12([P](CN(C[P]1(C(C)C)C(C)C)Cc1ccccc1)(C(C)C)C(C)C)[CH](=[CH]2c1ccccc1)c1ccccc1.CCCCC
• 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: 11.252 ± 0.005 Å
• b: 21.255 ± 0.01 Å
• c: 16.225 ± 0.007 Å
• α: 90°
• β: 98.722 ± 0.01°
• γ: 90°
• Cell volume: 3836 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No