Information card for entry 4306598

Structure parameters

• Common name: [Fe(OEP-CH2-CH2-OEP)]2O, 3a
• Formula: C76 H93 Fe2 N9 O
• Calculated formula: C76 H93 Fe2 N9 O
• SMILES: [Fe]1234O[Fe]567[n]8c9=C(CCC%10=c%11[n]1c(c(c%11CC)CC)C=c1n2c(=Cc2[n]3c(=Cc3n4c%10c(c3CC)CC)c(c2CC)CC)c(c1CC)CC)c1n7c(C=c2[n]6c(C=c3n5c(=Cc8c(c9CC)CC)c(c3CC)CC)c(c2CC)CC)c(c1CC)CC.N#CC
• Title of publication: Remarkably Bent, Ethane-Linked, Diiron(III) μ-Oxobisporphyrin: Synthesis, Structure, Conformational Switching, and Photocatalytic Oxidation
• Authors of publication: Sudip Kumar Ghosh; Ranjan Patra; Sankar Prasad Rath
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10196 - 10198
• a: 16.475 ± 0.004 Å
• b: 15.317 ± 0.003 Å
• c: 26.587 ± 0.006 Å
• α: 90°
• β: 96.988 ± 0.004°
• γ: 90°
• Cell volume: 6659 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No