Information card for entry 4341825

Structure parameters

• Formula: C27 H50 B2 Co F8 N6 P2
• Calculated formula: C27 H50 B2 Co F8 N6 P2
• SMILES: [Co]12([P](Nc3[n]2c(N[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2, CO, and H(+)
• Authors of publication: Shaffer, David W.; Johnson, Samantha I.; Rheingold, Arnold L.; Ziller, Joseph W.; Goddard, 3rd, William A; Nielsen, Robert J.; Yang, Jenny Y.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141203160549001
• a: 12.0102 ± 0.0004 Å
• b: 25.2799 ± 0.0009 Å
• c: 13.106 ± 0.0005 Å
• α: 90°
• β: 114.617 ± 0.001°
• γ: 90°
• Cell volume: 3617.5 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No