Information card for entry 4326468

Structure parameters

• Formula: C40 H50 Cl N2 O3 Re
• Calculated formula: C40 H50 Cl N2 O3 Re
• SMILES: c12c(cc(cc1N(c1ccccc1)[Re]1(Cl)(N(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O1)c1ccccc1)(=O)O2)C(C)(C)C)C(C)(C)C
• Title of publication: Harnessing Redox-Active Ligands for Low-Barrier Radical Addition at Oxorhenium Complexes
• Authors of publication: Cameron A. Lippert; Kenneth I. Hardcastle; Jake D. Soper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9864 - 9878
• a: 9.322 ± 0.004 Å
• b: 12.209 ± 0.005 Å
• c: 17.354 ± 0.007 Å
• α: 86.153 ± 0.005°
• β: 75.923 ± 0.005°
• γ: 83.29 ± 0.005°
• Cell volume: 1901.1 ± 1.4 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No