Information card for entry 4103711

Structure parameters

• Common name: [Fe(OEP-CH2-CH2-OEP)]2OH.I3, 3
• Formula: C84.6 H112.2 Fe2 I3 N8 O3.65
• Calculated formula: C84.6 H112.2 Fe2 I3 N8 O3.65
• Title of publication: A Remarkably Bent Diiron(III)-μ-Hydroxo Bisporphyrin: Unusual Stabilization of Two Spin States of Iron in a Single Molecular Framework
• Authors of publication: Sudip Kumar Ghosh; Sankar Prasad Rath
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17983 - 17985
• a: 14.4882 ± 0.0013 Å
• b: 14.9346 ± 0.0013 Å
• c: 20.8197 ± 0.0018 Å
• α: 79.137 ± 0.002°
• β: 71.719 ± 0.002°
• γ: 86.119 ± 0.002°
• Cell volume: 4200.7 ± 0.6 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: 0.071
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No