Information card for entry 4516739

Structure parameters

• Chemical name: [(dmpbz)2Co(CH3CN)2][BF4]2,(CH3CN)2
• Formula: C28 H44 B2 Co F8 N4 P4
• Calculated formula: C28 H44 B2 Co F8 N4 P4
• SMILES: [B](F)(F)(F)[F-].c12ccccc1[P](C)(C)[Co]1([N]#CC)([N]#CC)([P]2(C)C)[P](c2ccccc2[P]1(C)C)(C)C.N#CC.[B](F)(F)(F)[F-].N#CC
• 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: 10.0889 ± 0.0005 Å
• b: 10.4012 ± 0.0005 Å
• c: 10.9505 ± 0.0006 Å
• α: 114.987 ± 0.003°
• β: 111.721 ± 0.002°
• γ: 93.719 ± 0.003°
• Cell volume: 933.62 ± 0.09 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No