Information card for entry 4123821

Structure parameters

• Formula: C51 H67 Co N5
• Calculated formula: C51 H67 Co N5
• SMILES: CC1c2cccc3C(C)=[N](c4c(cc(cc4C4CCCC4)C4CCCC4)C4CCCC4)[Co]([N]=1c1c(cc(cc1C1CCCC1)C1CCCC1)C1CCCC1)([n]23)[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: 16.6004 ± 0.0005 Å
• b: 26.8286 ± 0.0008 Å
• c: 11.536 ± 0.0003 Å
• α: 90°
• β: 109.228 ± 0.002°
• γ: 90°
• Cell volume: 4851.1 ± 0.2 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: 0.0694
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No