Information card for entry 4122737

Structure parameters

• Formula: C20 H22 Cl N4 O6 Re
• Calculated formula: C20 H22 Cl N4 O6 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2c(c3cc(cc[n]13)CNC(=O)C)cc(cc2)CNC(=O)C)Cl.OC
• Title of publication: Supramolecular Assembly Promotes the Electrocatalytic Reduction of Carbon Dioxide by Re(I) Bipyridine Catalysts at a Lower Overpotential.
• Authors of publication: Machan, Charles W.; Chabolla, Steven A.; Yin, Jian; Gilson, Michael K.; Tezcan, F. Akif; Kubiak, Clifford P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14598
• a: 12.0962 ± 0.0005 Å
• b: 9.3752 ± 0.0004 Å
• c: 20.3554 ± 0.0009 Å
• α: 90°
• β: 91.582 ± 0.002°
• γ: 90°
• Cell volume: 2307.51 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No