Information card for entry 4123823

Structure parameters

• Formula: C35 H47 Co N5
• Calculated formula: C35 H47 Co N5
• SMILES: C(C1c2cccc3C(CC)=[N](c4c(cccc4C(C)C)C(C)C)[Co]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)[N]#N)C
• Title of publication: Cobalt-Catalyzed [2π + 2π] Cycloadditions of Alkenes: Scope, Mechanism, and Elucidation of Electronic Structure of Catalytic Intermediates.
• Authors of publication: Schmidt, Valerie A.; Hoyt, Jordan M.; Margulieux, Grant W.; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7903 - 7914
• a: 11.7099 ± 0.0002 Å
• b: 13.5494 ± 0.0002 Å
• c: 21.0167 ± 0.0004 Å
• α: 90°
• β: 106.02 ± 0.001°
• γ: 90°
• Cell volume: 3205.06 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0308
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No