Information card for entry 1549839

Structure parameters

• Common name: neisc52
• Formula: C52 H56 F6 Fe4 O4
• Calculated formula: C52 H55.498 F6 Fe4 O4
• 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: 15.5897 ± 0.0004 Å
• b: 15.5897 ± 0.0004 Å
• c: 45.3118 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11012.5 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No