Information card for entry 4119617

Structure parameters

• Formula: C25 H35 Co N2 Na O6
• Calculated formula: C25 H35 Co N2 Na O6
• SMILES: [Na]1234[O]=C(C(C)(C)C)O[Co]5([n]6ccccc6c6[n]5cccc6)([O]2C(=[O]3)C(C)(C)C)[O]=C(C(C)(C)C)[O]1[Na]123[O]=C(C(C)(C)C)O[Co]5([n]6ccccc6c6[n]5cccc6)([O]2C(=[O]3)C(C)(C)C)[O]=C(C(C)(C)C)[O]14
• 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: 14.077 ± 0.003 Å
• b: 13.289 ± 0.003 Å
• c: 15.271 ± 0.004 Å
• α: 90°
• β: 97.303 ± 0.009°
• γ: 90°
• Cell volume: 2833.6 ± 1.2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• 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: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No