Information card for entry 1549835

Structure parameters

• Common name: neisc21
• Formula: C94 H140 Fe2 Mg2 O16
• Calculated formula: C94 H140 Fe2 Mg2 O16
• 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: 12.4649 ± 0.0012 Å
• b: 12.9212 ± 0.0012 Å
• c: 15.2879 ± 0.0015 Å
• α: 69.5966 ± 0.0019°
• β: 81.444 ± 0.002°
• γ: 88.91 ± 0.002°
• Cell volume: 2280.7 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No