Information card for entry 4347913

Structure parameters

• Formula: C90 H68 Cl4 Fe6 N2 O26
• Calculated formula: C90 H68 Cl4 Fe6 N2 O26
• Title of publication: Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes and Application to Fe5, Fe6, and Fe8 Clusters.
• Authors of publication: Mitchell, Kylie J.; Abboud, Khalil A.; Christou, George
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 13
• Pages of publication: 6597 - 6608
• a: 21.6936 ± 0.0013 Å
• b: 17.4045 ± 0.001 Å
• c: 23.677 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8939.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No