Information card for entry 4130722

Structure parameters

• Formula: C26 H47 B Co N O3 P2
• Calculated formula: C26 H47 B Co N O3 P2
• SMILES: C1c2cccc3C[P](C(C)C)(C(C)C)[Co](C#[O])([n]23)([P]1(C(C)C)C(C)C)B1OC(C(C)(C)O1)(C)C
• Title of publication: Cobalt-Catalyzed C(sp(2))-H Borylation: Mechanistic Insights Inspire Catalyst Design.
• Authors of publication: Obligacion, Jennifer V.; Semproni, Scott P.; Pappas, Iraklis; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 33
• Pages of publication: 10645 - 10653
• a: 9.168 ± 0.005 Å
• b: 18.831 ± 0.005 Å
• c: 16.883 ± 0.005 Å
• α: 90°
• β: 101.02 ± 0.005°
• γ: 90°
• Cell volume: 2861 ± 1.9 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: 0.0364
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No