Information card for entry 4133452

Structure parameters

• Formula: C110 H152 Fe6 N18
• Calculated formula: C110 H152 Fe6 N18
• Title of publication: Thermally Persistent High-Spin Ground States in Octahedral Iron Clusters.
• Authors of publication: Sánchez, Raúl Hernández; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16792 - 16806
• a: 13.945 ± 0.003 Å
• b: 14.132 ± 0.003 Å
• c: 15.316 ± 0.003 Å
• α: 95.563 ± 0.003°
• β: 103.823 ± 0.003°
• γ: 117.557 ± 0.003°
• Cell volume: 2521.8 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1589
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No