Information card for entry 4125776

Structure parameters

• Formula: C27 H45 Fe O6
• Calculated formula: C27 H45 Fe O6
• SMILES: [Fe]123(OC(=CC(=[O]1)C(C)C)C(C)C)(OC(=CC(=[O]2)C(C)C)C(C)C)OC(=CC(=[O]3)C(C)C)C(C)C
• Title of publication: Fe-Catalyzed C-C Bond Construction from Olefins via Radicals.
• Authors of publication: Lo, Julian C.; Kim, Dongyoung; Pan, Chung-Mao; Edwards, Jacob T.; Yabe, Yuki; Gui, Jinghan; Qin, Tian; Gutiérrez, Sara; Giacoboni, Jessica; Smith, Myles W.; Holland, Patrick L.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2484 - 2503
• a: 11.3761 ± 0.0002 Å
• b: 18.9915 ± 0.0005 Å
• c: 14.7639 ± 0.0004 Å
• α: 90°
• β: 105.013 ± 0.0014°
• γ: 90°
• Cell volume: 3080.85 ± 0.13 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No