Information card for entry 4341823

Structure parameters

• Formula: C77 H92 B2 Co N4 P2
• Calculated formula: C77 H92 B2 Co N4 P2
• SMILES: [Co]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)([N]#CC)[N]#CC.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.2293 ± 0.0008 Å
• b: 13.8571 ± 0.0008 Å
• c: 21.5246 ± 0.0012 Å
• α: 82.306 ± 0.003°
• β: 73.106 ± 0.003°
• γ: 63.583 ± 0.003°
• Cell volume: 3381.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No