Information card for entry 4130728

Structure parameters

• Formula: C31 H60 B2 Co N O4 P2
• Calculated formula: C31 H60 B2 Co N O4 P2
• SMILES: C1c2cc(cc3C[P](C(C)C)(C(C)C)[CoH2]([n]23)(B2OC(C(C)(C)O2)(C)C)[P]1(C(C)C)C(C)C)B1OC(C)(C)C(C)(C)O1
• 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: 11.1743 ± 0.0002 Å
• b: 22.1777 ± 0.0005 Å
• c: 14.5277 ± 0.0003 Å
• α: 90°
• β: 90.804 ± 0.001°
• γ: 90°
• Cell volume: 3599.9 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No