Information card for entry 1549834

Structure parameters

• Common name: neisc29
• Formula: C76 H114 Br2 F4 Fe2 Mg2 O14.5
• Calculated formula: C76 H114 Br2 F4 Fe2 Mg2 O14.5
• 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: 12.3417 ± 0.0009 Å
• b: 15.4069 ± 0.0011 Å
• c: 21.5668 ± 0.0015 Å
• α: 100.062 ± 0.0015°
• β: 99.279 ± 0.0016°
• γ: 94.4973 ± 0.0016°
• Cell volume: 3960.9 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No