Information card for entry 4116076

Structure parameters

• Formula: C63 H79 F3 Fe2 N8 O8 S
• Calculated formula: C63 H79 F3 Fe2 N8 O8 S
• SMILES: [Fe]1234([N]5(CC[N]1(CC[N]2(CC5)C)C)C)[OH][Fe]12([N]5(CC[N]1(CC[N]2(CC5)C)C)C)([O]=C(O3)C(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=[O]4)C(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Steric Control of Reactivity of Non-Heme μ-Hydroxo Diiron(II) Complexes with Oxygen: Isolation of a Strongly Coupled μ-Oxo Fe(II)Fe(III) Dimer
• Authors of publication: Sonha C. Payne; Karl S. Hagen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6399 - 6410
• a: 17.254 ± 0.004 Å
• b: 15.452 ± 0.005 Å
• c: 24.427 ± 0.006 Å
• α: 90°
• β: 106.28 ± 0.01°
• γ: 90°
• Cell volume: 6251 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections: 0.1847
• Weighted residual factors for significantly intense reflections: 0.1609
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No