Information card for entry 4516740

Structure parameters

• Formula: C22 H51 B2 Co F8 N P4
• Calculated formula: C22 H51 B2 Co F8 N P4
• SMILES: [Co]12([P](CC)(CC)CC[P]1(CC)CC)([P](CC)(CC)CC[P]2(CC)CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Understanding the Relationship Between Kinetics and Thermodynamics in CO2 Hydrogenation Catalysis
• Authors of publication: Jeletic, Matthew S.; Hulley, Elliott B.; Helm, Monte L.; Mock, Michael T.; Appel, Aaron M.; Wiedner, Eric S.; Linehan, John C.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6008
• a: 15.0848 ± 0.0006 Å
• b: 20.0234 ± 0.0007 Å
• c: 32.3058 ± 0.0014 Å
• α: 90°
• β: 91.503 ± 0.002°
• γ: 90°
• Cell volume: 9754.6 ± 0.7 ų
• Cell temperature: 164 K
• Ambient diffraction temperature: 164 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No