Information card for entry 4081431

Structure parameters

• Formula: C19 H37 Cl2 N Ni P2 S
• Calculated formula: C19 H37 Cl2 N Ni P2 S
• SMILES: [Ni]1(Cl)(Cl)[P](CN(C[P]1(C(C)C)C(C)C)Cc1sccc1)(C(C)C)C(C)C
• 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: 11.03 ± 0.005 Å
• b: 15.352 ± 0.009 Å
• c: 14.824 ± 0.008 Å
• α: 90°
• β: 107.38 ± 0.014°
• γ: 90°
• Cell volume: 2396 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No