Information card for entry 1551006

Structure parameters

• Chemical name: tBudmxFe2OHMesthf
• Formula: C68.09 H91.24 Fe2 N4 O4.53
• Calculated formula: C68.708 H92.77 Fe2 N4 O4.677
• SMILES: [Fe]12([OH][Fe]3([O]4CCCC4)[n]4c(=C(c5c6Oc7c(C(=c8[n]2c(cc8)C(C)(C)C)c2n1c(C(C)(C)C)cc2)cccc7C(C)(C)c6ccc5)c1n3c(cc1)C(C)(C)C)ccc4C(C)(C)C)c1c(C)cc(cc1C)C.O(CC)CC.O(CC)CC
• Title of publication: Diiron Oxo Reactivity in a Weak-Field Environment
• Authors of publication: Betley, Theodore; Johnson, Elizabeth J.; Kleinlein, Claudia; Musgrave, Rebecca A.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 17.416 ± 0.003 Å
• b: 15.512 ± 0.002 Å
• c: 24.559 ± 0.004 Å
• α: 90°
• β: 106.397 ± 0.003°
• γ: 90°
• Cell volume: 6364.9 ± 1.7 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: 0.2133
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No