Information card for entry 4514625

Structure parameters

• Formula: C46 H45 F6 N O6 P4 Ru S2
• Calculated formula: C46 H45 F6 N O6 P4 Ru S2
• SMILES: [Ru]123([P](CC[P]3(CC[P]1(c1ccccc1)c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Acid-Assisted Hydrogenation of CO2 to Methanol in a Homogeneous Catalytic Cascade System
• Authors of publication: Chu, Wan-Yi; Culakova, Zuzana; Wang, Bernie T.; Goldberg, Karen I.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 9317
• a: 17.445 ± 0.003 Å
• b: 19.175 ± 0.003 Å
• c: 28.449 ± 0.004 Å
• α: 90°
• β: 95.41 ± 0.009°
• γ: 90°
• Cell volume: 9474 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No