Information card for entry 4120960

Structure parameters

• Common name: [Fe(TpivPP)(2-MeIm)(O2)],1.8EtOH
• Formula: C71.6 H80.8 Fe N10 O7.8
• Calculated formula: C71.6 H80.8 Fe N10 O7.8
• 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: 18.7058 ± 0.0005 Å
• b: 19.4848 ± 0.0006 Å
• c: 17.8094 ± 0.0005 Å
• α: 90°
• β: 91.598 ± 0.001°
• γ: 90°
• Cell volume: 6488.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No