Information card for entry 4131048

Structure parameters

• Chemical name: 'This is a disordered structure with high R-factor' 'due to an imposed 2-fold symmetry along Fe-Ni line'
• 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: 12.9031 ± 0.0005 Å
• b: 23.5457 ± 0.0009 Å
• c: 14.1418 ± 0.0004 Å
• α: 90°
• β: 99.891 ± 0.002°
• γ: 90°
• Cell volume: 4232.6 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No