Information card for entry 4125869

Structure parameters

• Common name: (ONO^Cat^)ReO(μ-O)2ReO(ONO^Cat^)
• Chemical name: Di-μ-oxo-bis(bis(3,5-di-tert-butyl-2-phenoxo)amido)- dioxodirhenium(VII)
• Formula: C56 H80 N2 O8 Re2
• Calculated formula: C56 H80 N2 O8 Re2
• SMILES: N12[Re]3(=O)(Oc4c1cc(cc4C(C)(C)C)C(C)(C)C)(Oc1c2cc(cc1C(C)(C)C)C(C)(C)C)O[Re]12(N(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)(=O)O3
• Title of publication: The Metal or the Ligand? The Preferred Locus for Redox Changes in Oxygen Atom Transfer Reactions of Rhenium Amidodiphenoxides.
• Authors of publication: Hoffman, Justin M.; Oliver, Allen G.; Brown, Seth N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.1539 ± 0.001 Å
• b: 11.2274 ± 0.0011 Å
• c: 13.3373 ± 0.0013 Å
• α: 76.2764 ± 0.0013°
• β: 83.2527 ± 0.0013°
• γ: 69.4931 ± 0.0013°
• Cell volume: 1382.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No