Information card for entry 4130463

Structure parameters

• Common name: neism18h
• Formula: C52 H116 Br0.25 Cl1.75 Fe8 Mg1.5 O10
• Calculated formula: C52 H80 Br0.249 Cl1.751 Fe8 Mg1.5 O10
• Title of publication: Isolation, Characterization, and Reactivity of Fe8Me12(-): Kochi's S = 1/2 Species in Iron-Catalyzed Cross-Couplings with MeMgBr and Ferric Salts.
• Authors of publication: Muñoz Iii, Salvador B; Daifuku, Stephanie L.; Brennessel, William W.; Neidig, Michael L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7492 - 7495
• a: 38.445 ± 0.004 Å
• b: 13.0221 ± 0.0014 Å
• c: 13.658 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6837.7 ± 1.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No