Information card for entry 1549837

Structure parameters

• Common name: neisc36
• Formula: C60 H78 Fe4 O6
• Calculated formula: C60 H78 Fe4 O6
• SMILES: [Fe]12345([Fe]678([Fe]91([Fe]26([O]1CCCC1)([c]14ccccc1)([c]17ccccc1)[c]19ccccc1)([O]1CCCC1)([c]15ccccc1)[c]18ccccc1)([O]1CCCC1)[c]13ccccc1)[O]1CCCC1.O1CCCC1.O1CCCC1
• 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: 20.134 ± 0.008 Å
• b: 24.672 ± 0.009 Å
• c: 43.274 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21496 ± 15 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.3772
• Residual factor for significantly intense reflections: 0.2483
• Weighted residual factors for significantly intense reflections: 0.4569
• Weighted residual factors for all reflections included in the refinement: 0.4911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No