Information card for entry 4131050

Structure parameters

• Common name: jl071
• Formula: C46 H42 Fe Ni O P2
• Calculated formula: C46 H42 Fe Ni O P2
• Title of publication: Synergy between Experimental and Computational Chemistry Reveals the Mechanism of Decomposition of Nickel-Ketene Complexes.
• Authors of publication: Staudaher, Nicholas D.; Arif, Atta M.; Louie, Janis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 42
• Pages of publication: 14083 - 14091
• a: 10.8641 ± 0.0004 Å
• b: 19.3805 ± 0.0006 Å
• c: 18.5952 ± 0.0006 Å
• α: 90°
• β: 106.661 ± 0.002°
• γ: 90°
• Cell volume: 3750.9 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.0338
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No