Information card for entry 4128701

Structure parameters

• Formula: C81 H78 Cl2 Co2 P6
• Calculated formula: C81 H78 Cl2 Co2 P6
• SMILES: C1CC[P](c2ccccc2)(c2ccccc2)[Co]([P]1(c1ccccc1)c1ccccc1)([P](CCC[P](c1ccccc1)(c1ccccc1)[Co]1([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Cationic Co(I)-Intermediates for Hydrofunctionalization Reactions: Regio- and Enantioselective Cobalt-Catalyzed 1,2-Hydroboration of 1,3-Dienes.
• Authors of publication: Duvvuri, Krishnaja; Dewese, Kendra R.; Parsutkar, Mahesh M.; Jing, Stanley M.; Mehta, Milauni M.; Gallucci, Judith C.; RajanBabu, T. V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 18
• Pages of publication: 7365 - 7375
• a: 21.4598 ± 0.0009 Å
• b: 21.5413 ± 0.0009 Å
• c: 23.7245 ± 0.001 Å
• α: 66.439 ± 0.001°
• β: 66.401 ± 0.001°
• γ: 71.722 ± 0.001°
• Cell volume: 9056.8 ± 0.7 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No