Information card for entry 4087381

Structure parameters

• Formula: C42 H48 Co N2 P Si
• Calculated formula: C42 H48 Co N2 P Si
• SMILES: C12C(c3cccc4cccc1c34)=[N]1[Co](C[Si](C)(C)C)([N]=2c2c(cccc2C(C)C)C(C)C)[P](CC1)(c1ccccc1)c1ccccc1
• Title of publication: Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C‒H Borylation
• Authors of publication: Schaefer, Brian A.; Margulieux, Grant W.; Small, Brooke L.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1307
• a: 10.6833 ± 0.0002 Å
• b: 12.7822 ± 0.0002 Å
• c: 14.7987 ± 0.0002 Å
• α: 66.572 ± 0.001°
• β: 81.722 ± 0.001°
• γ: 85.345 ± 0.001°
• Cell volume: 1834.3 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No