Information card for entry 4123879

Structure parameters

• Formula: C54 H76 Cl2 N2 O8 Ru
• Calculated formula: C30 H28 Cl2 N2 O2 Ru
• SMILES: C(#[O])[Ru]1(C#[O])([n]2c(cccc2c2c(cc(cc2C)C)C)c2cccc(c3c(cc(cc3C)C)C)[n]12)(Cl)Cl
• Title of publication: A Molecular Ruthenium Electrocatalyst for the Reduction of Carbon Dioxide to CO and Formate.
• Authors of publication: Machan, Charles W.; Sampson, Matthew D.; Kubiak, Clifford P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8564 - 8571
• a: 9.4514 ± 0.0015 Å
• b: 26.119 ± 0.004 Å
• c: 17.888 ± 0.003 Å
• α: 90°
• β: 91.104 ± 0.008°
• γ: 90°
• Cell volume: 4415 ± 1.2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No