Information card for entry 1551002

Structure parameters

• Chemical name: tBudmxFe2O
• Formula: C49 H56 Fe2 N4 O2
• Calculated formula: C49 H56 Fe2 N4 O2
• SMILES: [Fe]12O[Fe]3[n]4c(=C(c5n3c(cc5)C(C)(C)C)c3c5Oc6c(C(=c7[n]2c(cc7)C(C)(C)C)c2n1c(C(C)(C)C)cc2)cccc6C(C)(c5ccc3)C)ccc4C(C)(C)C
• 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: 19.775 ± 0.002 Å
• b: 12.6596 ± 0.0014 Å
• c: 18.9582 ± 0.0017 Å
• α: 90°
• β: 115.027 ± 0.003°
• γ: 90°
• Cell volume: 4300.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No