Information card for entry 4131046

Structure parameters

• Common name: jl076
• Formula: C46 H42 Fe Ni O P2
• Calculated formula: C46 H42 Fe Ni O P2
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([c]%12([cH]8[cH]7[cH]6[cH]5%12)[P]1(c1ccccc1)c1ccccc1)[cH]3[cH]9[cH]%10[cH]4%11)[O]=[C]2=C(CC(C)C)c1ccccc1
• 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: 10.8021 ± 0.0007 Å
• b: 19.9889 ± 0.0013 Å
• c: 18.0037 ± 0.0013 Å
• α: 90°
• β: 107.071 ± 0.004°
• γ: 90°
• Cell volume: 3716.1 ± 0.4 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: 0.0419
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No