Information card for entry 4127466

Structure parameters

• Formula: C91 H99 F3 Fe4 N15 O11 S
• Calculated formula: C91 H99 F3 Fe4 N15 O11 S
• SMILES: [Fe]12345[O]6([Fe]789%10%11)[Fe]%12%13%14([O]9C(c9ccccc9c9cc(cc(c9)c9c(C([O]2%13)(c2[n]%12cccc2)c2[n]4cccc2)cccc9)c2c(C([O]18)(c1[n]3cccc1)c1[n]%10cccc1)cccc2)(c1[n]%11cccc1)c1[n]%14cccc1)n1[n]([Fe]6(=O)([n]2n5ccc2NC(C)(C)C)[n]2n7ccc2NC(C)(C)C)c(NC(C)(C)C)cc1.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: A Terminal Fe^III-Oxo in a Tetranuclear Cluster: Effects of Distal Metal Centers on Structure and Reactivity.
• Authors of publication: Reed, Christopher J.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9479 - 9484
• a: 19.122 ± 0.009 Å
• b: 18.204 ± 0.005 Å
• c: 24.698 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8597 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No