Information card for entry 4120968

Structure parameters

• Common name: [Fe(TpivPP)(1-MeIm)(O2)]1-MeIm, 0.48(PhCl), 0.28(1-MeIm)
• Formula: C72 H74.08 Cl0.48 Fe N10.56 O6
• Calculated formula: C71.696 H70 Cl0.48 Fe N10.84 O5.976
• 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: 18.6354 ± 0.0014 Å
• b: 19.3094 ± 0.0014 Å
• c: 18.4577 ± 0.0013 Å
• α: 90°
• β: 91.215 ± 0.002°
• γ: 90°
• Cell volume: 6640.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No