Information card for entry 4511782

Structure parameters

• Common name: Ni(dcpe)2CH3CN2
• Formula: C32 H57 B2 F8 N3 Ni P2
• Calculated formula: C32 H57 B2 F8 N3 Ni P2
• SMILES: [Ni]1([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Catalytic Oxidation of Alcohol via Nickel Phosphine Complexes with Pendant Amines
• Authors of publication: Weiss, Charles J.; Das, Parthapratim; Miller, Deanna L.; Helm, Monte L.; Appel, Aaron M.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 2951
• a: 12.2559 ± 0.0007 Å
• b: 15.9677 ± 0.0009 Å
• c: 19.9262 ± 0.001 Å
• α: 90°
• β: 102.37 ± 0.002°
• γ: 90°
• Cell volume: 3809 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No