Information card for entry 4124374

Structure parameters

• Formula: C70 H104 F18 Fe6 N20 O8 P3
• Calculated formula: C70 H104 F18 Fe6 N20 O8 P2.998
• 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: 13.4702 ± 0.0013 Å
• b: 13.7249 ± 0.0013 Å
• c: 14.289 ± 0.002 Å
• α: 102.518 ± 0.002°
• β: 111.315 ± 0.002°
• γ: 110.937 ± 0.001°
• Cell volume: 2108.2 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No