Information card for entry 4121314

Structure parameters

• Formula: C104 H114 Cl2 Co2 N12 O4
• Calculated formula: C104 H114 Cl2 Co2 N12 O4
• SMILES: [Co]123(Oc4c(cc(cc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2cc3ccccc3c(c2O1)c1c2c(cc3C=[N]4[Co]5(Oc13)(Oc1c(cc(cc1C=[N]5[C@H]1CCCC[C@H]41)C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1)cccc2)C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.[Cl-].[Cl-].n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Enantioselective Polymerization of Epoxides Using Biaryl-Linked Bimetallic Cobalt Catalysts: A Mechanistic Study
• Authors of publication: Syud M. Ahmed; Albert Poater; M. Ian Childers; Peter C. B. Widger; Anne M. LaPointe; Emil B. Lobkovsky; Geoffrey W. Coates; Luigi Cavallo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18901 - 18911
• a: 11.2391 ± 0.0005 Å
• b: 26.7837 ± 0.0014 Å
• c: 35.8843 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10802.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No