Information card for entry 1549838

Structure parameters

• Common name: neisc32
• Formula: C58 H74 Fe4 O4
• Calculated formula: C58 H74 Fe4 O4
• SMILES: [Fe]12345([Fe]678([Fe]91([Fe]26([c]15ccc(cc1)C)([c]18ccc(cc1)C)[c]19ccc(cc1)C)([O]1CCCC1)([c]17ccc(cc1)C)[c]14ccc(cc1)C)([O]1CCCC1)[c]13ccc(cc1)C)[O]1CCCC1.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: 16.159 ± 0.003 Å
• b: 17.191 ± 0.003 Å
• c: 18.694 ± 0.003 Å
• α: 90°
• β: 98.545 ± 0.003°
• γ: 90°
• Cell volume: 5135.3 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No