Information card for entry 4519064

Structure parameters

• Formula: C73 H71 Cl3 Co2 I4 O4
• Calculated formula: C73 H71 Cl3 Co2 I4 O4
• SMILES: [I]1[Co]2345([I][Co]67891(I)[c]1([cH]6[c]67[c]8([cH]91)Cc1c(c7c(C6)c(OC)cc6c7cccc6)c6ccccc6cc1OC)C1(CCCCC1)C)(I)[c]1([cH]2[c]23[c]4([cH]51)Cc1c(c3c(C2)c(OC)cc2ccccc32)c2ccccc2cc1OC)C1(CCCCC1)C.ClC(Cl)Cl
• Title of publication: Cobalt(III)-Catalyzed Diastereo- and Enantioselective Three-Component C–H Functionalization
• Authors of publication: Herraiz, Ana G.; Cramer, Nicolai
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 11938 - 11944
• a: 10.41118 ± 0.00008 Å
• b: 17.39267 ± 0.00012 Å
• c: 36.5868 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6625.07 ± 0.08 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.0465
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No