Information card for entry 1549833

Structure parameters

• Common name: neisc35
• Formula: C71 H102 Fe4 O6
• Calculated formula: C71 H102 Fe4 O6
• SMILES: [Fe]12345([O]6CCCC6)[c]6([Fe]7893([O]3CCCC3)[Fe]34([O]4CCCC4)([Fe]75([O]4CCCC4)([c]42ccc(cc4)C)([c]28ccc(cc2)C)[c]23ccc(cc2)C)([c]21ccc(cc2)C)[c]19ccc(cc1)C)ccc(cc6)C.O1CCCC1.O1CCCC1.CCCCC
• Title of publication: Multinuclear Iron-Phenyl Species in Reactions of Simple Iron Salts and PhMgBr: Identification of Fe4(μ-Ph)6(THF)4 as a Key Reactive Species for Cross-Coupling
• Authors of publication: Carpenter, Stephanie H.; Baker, Tessa M.; Munoz, Salvador; Brennessel, William W.; Neidig, Michael L.
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 12.2994 ± 0.0011 Å
• b: 22.698 ± 0.002 Å
• c: 23.587 ± 0.002 Å
• α: 90°
• β: 99.188 ± 0.0019°
• γ: 90°
• Cell volume: 6500.3 ± 1 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0824
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No