Information card for entry 4309641

Structure parameters

• Formula: C62.5 H45 F6 Fe N8 O1.5
• Calculated formula: C62.5 H45 F6 Fe N8 O1.5
• Title of publication: Tridentate Copper Ligand Influences on Heme-Peroxo-Copper Formation and Properties: Reduced, Superoxo, and μ-Peroxo Iron/Copper Complexes
• Authors of publication: Eunsuk Kim; Matthew E. Helton; Shen Lu; Pierre Moënne-Loccoz; Christopher D. Incarvito; Arnold L. Rheingold; Susan Kaderli; Andreas D. Zuberbühler; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7014 - 7029
• a: 23.7408 ± 0.0006 Å
• b: 61.7408 ± 0.0016 Å
• c: 13.9414 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20435 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No