Information card for entry 4314949

Structure parameters

• Common name: Fe(tn-OEP)(1-Me-Imidazole)2.THF
• Formula: C48 H60 Fe N12 O9
• Calculated formula: C48 H60 Fe N12 O9
• 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: 13.2647 ± 0.0008 Å
• b: 13.3189 ± 0.0008 Å
• c: 15.7911 ± 0.0009 Å
• α: 68.051 ± 0.001°
• β: 67.649 ± 0.001°
• γ: 76.941 ± 0.001°
• Cell volume: 2381.8 ± 0.2 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: 0.0821
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No