Information card for entry 4116896

Structure parameters

• Common name: [Fe2(m-O2CAr)2(O2CAr)2(py)2]
• Formula: C94 H78 Fe2 N2 O8
• Calculated formula: C94 H78 Fe2 N2 O8
• SMILES: O1C(=[O][Fe]21([n]1ccccc1)[O]=C(O[Fe]1([O]=C(O2)c2c(c3ccc(C)cc3)cccc2c2ccc(cc2)C)([O]=C(O1)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)[n]1ccccc1)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C
• Title of publication: Structural and Functional Models of the Dioxygen-Activating Centers of Non-Heme Diiron Enzymes Ribonucleotide Reductase and Soluble Methane Monooxygenase
• Authors of publication: Dongwhan Lee; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 12153 - 12154
• a: 10.6013 ± 0.0007 Å
• b: 13.599 ± 0.0009 Å
• c: 14.9139 ± 0.001 Å
• α: 68.848 ± 0.001°
• β: 71.541 ± 0.001°
• γ: 78.886 ± 0.002°
• Cell volume: 1894.6 ± 0.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.1336
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No