Information card for entry 4120966

Structure parameters

• Common name: [Fe(TpivPP)(1-EtIm)(O2)], benzene
• Formula: C75 H78 Fe N10 O6
• Calculated formula: C75 H78 Fe N10 O6
• Title of publication: Correlated Ligand Dynamics in Oxyiron Picket Fence Porphyrins: Structural and Mössbauer Investigations
• Authors of publication: Jianfeng Li; Bruce C. Noll; Allen G. Oliver; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15627 - 15641
• a: 18.612 ± 0.002 Å
• b: 19.371 ± 0.003 Å
• c: 18.668 ± 0.002 Å
• α: 90°
• β: 90.815 ± 0.007°
• γ: 90°
• Cell volume: 6729.8 ± 1.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No