Information card for entry 4066321

Structure parameters

• Formula: C34 H52 B2 Co F8 N6 P2
• Calculated formula: C34 H52 B2 Co F8 N6 P2
• SMILES: [Co]1([N]#CC)([N]#CC)([N]#CC)[P]2(C(C)(C)C)CN(Cc3ccccc3)C[P]1(C(C)(C)C)CN(Cc1ccccc1)C2.[B](F)(F)(F)[F-].B(F)(F)(F)F.N#CC
• Title of publication: Comparison of Cobalt and Nickel Complexes with Sterically Demanding Cyclic Diphosphine Ligands: Electrocatalytic H2Production by [Co(PtBu2NPh2)(CH3CN)3](BF4)2†
• Authors of publication: Wiedner, Eric S.; Yang, Jenny Y.; Dougherty, William G.; Kassel, W. Scott; Bullock, R. Morris; DuBois, M. Rakowski; DuBois, Daniel L.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5390
• a: 10.2216 ± 0.0003 Å
• b: 18.3939 ± 0.0005 Å
• c: 22.2016 ± 0.0006 Å
• α: 90°
• β: 102.071 ± 0.001°
• γ: 90°
• Cell volume: 4081.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0681
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No