Information card for entry 4314950

Structure parameters

• Common name: Fe(tn-OEP)(1-Me-Imidazole)2
• Formula: C44 H52 Fe N12 O8
• Calculated formula: C44 H52 Fe N12 O8
• Title of publication: Axial Ligand Orientations in a Distorted Porphyrin Macrocycle: Synthesis, Structure, and Properties of Low-Spin Bis(imidazole)iron(III) and Iron(II) Porphyrinates
• Authors of publication: Ranjan Patra; Arvind Chaudhary; Sudip Kumar Ghosh; Sankar Prasad Rath
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 2057 - 2067
• a: 13.2034 ± 0.0013 Å
• b: 13.8242 ± 0.0013 Å
• c: 14.5952 ± 0.0015 Å
• α: 67.236 ± 0.002°
• β: 63.902 ± 0.002°
• γ: 87.045 ± 0.002°
• Cell volume: 2183.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No