Information card for entry 1549836

Structure parameters

• Common name: neisc31
• Formula: C18 H30 Fe0.58 Mg0.42 O6
• Calculated formula: C18 H30 Fe0.5763 Mg0.4237 O6
• SMILES: [Fe]12(OC(=CC(=[O]2)C)C)(OC(=CC(=[O]1)C)C)([O]1CCCC1)[O]1CCCC1.[Mg]12(OC(=CC(=[O]2)C)C)(OC(=CC(=[O]1)C)C)([O]1CCCC1)[O]1CCCC1
• 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: 15.2106 ± 0.0008 Å
• b: 11.1429 ± 0.0006 Å
• c: 12.9636 ± 0.0007 Å
• α: 90°
• β: 114.031 ± 0.001°
• γ: 90°
• Cell volume: 2006.76 ± 0.19 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No