Information card for entry 4130727

Structure parameters

• Formula: C25 H46 B Cl Co N O2 P2
• Calculated formula: C25 H46 B Cl Co N O2 P2
• SMILES: C1c2cc(cc3C[P](C(C)C)(C(C)C)[Co]([n]23)([P]1(C(C)C)C(C)C)Cl)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: 10.9273 ± 0.0004 Å
• b: 13.5197 ± 0.0005 Å
• c: 21.0752 ± 0.0007 Å
• α: 76.249 ± 0.002°
• β: 79.975 ± 0.002°
• γ: 83.708 ± 0.002°
• Cell volume: 2970.52 ± 0.19 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No