Information card for entry 4128702

Structure parameters

• Formula: C24 H38 Fe2 O10
• Calculated formula: C24 H38 Fe2 O10
• SMILES: CC1=CC(=[O][Fe]23(OC(=CC(=[O]2)C)C)(O1)[O](CC)[Fe]12(OC(=CC(C)=[O]1)C)([O]=C(C)C=C(C)O2)[O]3CC)C
• Title of publication: Roles of Iron Complexes in Catalytic Radical Alkene Cross-Coupling: A Computational and Mechanistic Study.
• Authors of publication: Kim, Dongyoung; Rahaman, S. M. Wahidur; Mercado, Brandon Q.; Poli, Rinaldo; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 18
• Pages of publication: 7473 - 7485
• a: 8.3679 ± 0.0002 Å
• b: 9.3117 ± 0.0004 Å
• c: 10.5715 ± 0.0004 Å
• α: 68.047 ± 0.004°
• β: 81.979 ± 0.003°
• γ: 65.376 ± 0.003°
• Cell volume: 694.39 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No