Information card for entry 4123824

Structure parameters

• Formula: C41 H51 Co N5
• Calculated formula: C41 H51 Co N5
• SMILES: [Co]12([N](=C(c3[n]1c(C(=[N]2c1c(C2CCCC2)cccc1C1CCCC1)C)ccc3)C)c1c(C2CCCC2)cccc1C1CCCC1)[N]#N
• 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: 12.5215 ± 0.0003 Å
• b: 13.1868 ± 0.0003 Å
• c: 14.6751 ± 0.0003 Å
• α: 88.51 ± 0.001°
• β: 65.856 ± 0.001°
• γ: 61.762 ± 0.001°
• Cell volume: 1905.24 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1314
• 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