Information card for entry 4123822

Structure parameters

• Formula: C50 H64 Co N4 O
• Calculated formula: C50 H64 Co N4 O
• SMILES: [Co]1234([n]5c6c(cc7c5C(=[N]1c1c(C(C)C)cccc1C(C)C)CCC7)CCC/C6=N\c1c(cccc1C(C)C)C(C)C)[CH2]=[CH]2CN(c1ccc(OC)cc1)C[CH]3=[CH2]4
• 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: 16.0184 ± 0.0007 Å
• b: 19.8059 ± 0.0008 Å
• c: 32.6528 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10359.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2025
• 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