Information card for entry 4517428

Structure parameters

• Formula: C105 H64 F45 P5 Ru2
• Calculated formula: C105 H64 F45 P5 Ru2
• Title of publication: Effect of Ligand Electronics on the Reversible Catalytic Hydrogenation of CO2 to Formic Acid Using Ruthenium Polyhydride Complexes: A Thermodynamic and Kinetic Study
• Authors of publication: Estes, Deven P.; Leutzsch, Markus; Schubert, Lukas; Bordet, Alexis; Leitner, Walter
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2990 - 2998
• a: 14.853 ± 0.002 Å
• b: 18.958 ± 0.002 Å
• c: 22.386 ± 0.003 Å
• α: 105.048 ± 0.006°
• β: 92.216 ± 0.012°
• γ: 95.751 ± 0.012°
• Cell volume: 6043 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No