Information card for entry 4306012

Structure parameters

• Common name: Fe(tn-OEP)(OH2)2.(ClO4).(THF)2
• Formula: C44 H60 Cl Fe N8 O16
• Calculated formula: C44 H60 Cl Fe N8 O16
• Title of publication: Modulation of Metal Displacements in a Saddle Distorted Macrocycle: Synthesis, Structure, and Properties of High-Spin Fe(III) Porphyrins and Implications for the Hemoproteins
• Authors of publication: Ranjan Patra; Arvind Chaudhary; Sudip Kumar Ghosh; Sankar Prasad Rath
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8324 - 8335
• a: 9.7589 ± 0.0015 Å
• b: 10.3685 ± 0.0016 Å
• c: 24.456 ± 0.004 Å
• α: 94.909 ± 0.002°
• β: 97.976 ± 0.002°
• γ: 98.321 ± 0.002°
• Cell volume: 2410.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No