Information card for entry 4124375

Structure parameters

• Formula: C76 H118 B4 F16 Fe6 N22 O10
• Calculated formula: C76 H118 B4 F16 Fe6 N22 O10
• Title of publication: Ligand Field Strength Mediates Electron Delocalization in Octahedral [((H)L)2Fe6(L')m](n+) Clusters.
• Authors of publication: Hernández Sánchez, Raúl; Zheng, Shao-Liang; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11126 - 11143
• a: 17.812 ± 0.002 Å
• b: 12.6705 ± 0.0015 Å
• c: 20.346 ± 0.002 Å
• α: 90°
• β: 95.7441 ± 0.0019°
• γ: 90°
• Cell volume: 4568.8 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No