Information card for entry 4326467

Structure parameters

• Formula: C48 H53 Cl5 N3 O4 Re
• Calculated formula: C48 H53 Cl5 N3 O4 Re
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O[Re]12(N(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O2)c2ccccc2)(N(c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O1)c1ccccc1)=O.C(#N)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: 11.9967 ± 0.0014 Å
• b: 12.6993 ± 0.0015 Å
• c: 16.7812 ± 0.0019 Å
• α: 100.583 ± 0.002°
• β: 107.213 ± 0.002°
• γ: 90.282 ± 0.002°
• Cell volume: 2395.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No