Information card for entry 4102133

Structure parameters

• Common name: (Et4N)[ReVII(O)2(apPh)2]
• Formula: C48 H70 N3 O4 Re
• Calculated formula: C48 H70 N3 O4 Re
• SMILES: c12c(cc(cc1N(c1ccccc1)[Re]1(N(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O1)c1ccccc1)(O2)(=O)=O)C(C)(C)C)C(C)(C)C.C(C)[N+](CC)(CC)CC
• Title of publication: Redox-Active Ligands Facilitate Bimetallic O2 Homolysis at Five-Coordinate Oxorhenium(V) Centers
• Authors of publication: Cameron A. Lippert; Stephen A. Arnstein; C. David Sherrill; Jake D. Soper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3879 - 3892
• a: 21.305 ± 0.0004 Å
• b: 11.085 ± 0.0002 Å
• c: 39.1021 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9234.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No