Information card for entry 4119615

Structure parameters

• Formula: C60 H68 Co2 N4 O6
• Calculated formula: C60 H68 Co2 N4 O6
• SMILES: C1(=[O][Co]23([n]4ccccc4c4[n]2cccc4)([O](Cc2ccc(cc2)C)[Co]24([n]5ccccc5c5[n]2cccc5)([O]3Cc2ccc(cc2)C)[O]=C(O4)C(C)(C)C)O1)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Enzyme-Like Catalysis via Ternary Complex Mechanism: Alkoxy-Bridged Dinuclear Cobalt Complex Mediates Chemoselective O-Esterification over N-Amidation
• Authors of publication: Yukiko Hayashi; Stefano Santoro; Yuki Azuma; Fahmi Himo; Takashi Ohshima; Kazushi Mashima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6192 - 6199
• a: 10.416 ± 0.008 Å
• b: 15.759 ± 0.011 Å
• c: 16.874 ± 0.012 Å
• α: 90°
• β: 94.919 ± 0.006°
• γ: 90°
• Cell volume: 2760 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No