Information card for entry 4130724

Structure parameters

• Formula: C29 H54 B Co N4 O2 P2
• Calculated formula: C29 H54 B Co N4 O2 P2
• SMILES: O1C(C(OB1[Co]12([P](Cc3[n]2c(cc(N2CCCC2)c3)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[N]#N)(C)C)(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: 9.9557 ± 0.0004 Å
• b: 16.117 ± 0.0006 Å
• c: 20.4822 ± 0.0009 Å
• α: 90°
• β: 98.647 ± 0.002°
• γ: 90°
• Cell volume: 3249.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No