Information card for entry 4106685

Structure parameters

• Formula: C68 H102 Cu14 O8
• Calculated formula: C68 H102 Cu14 O8
• SMILES: [Cu]123456789%10[Cu]%11%12%13%14%15%16[Cu]%17%18%19%20%21%22%23%24[Cu]%25%26%27%28%29%30[C]%31([Cu]%32%33%343%11%18%26([Cu]3%11%19%27([Cu]%12%20%32([O]=C(C)O%13)([C]%243#CC(C)(C)C)[C]%33%11#CC(C)(C)C)[O]=C(C)O%28)[C]38%16[Cu]8%114([Cu]4%12%135([C]([Cu]5%16%1864[Cu]46%19%202%17%25([Cu]2%171([Cu]1%24%25([C]2#[C]%25C(C)(C)C)[Cu]24([O]=C(C)O1)([C]%21%296#[C]2C(C)(C)C)[C]5%19%24#[C]%16C(C)(C)C)([C]7%14%22%20#[C]%15%23C(C)(C)C)[C]9%11%13#[C]%17C(C)(C)C)[C]%10%30#%31%34%18)#[C]%12C(C)(C)C)[O]=C(C)O8)[C]#3C(C)(C)C)C(C)(C)C
• Title of publication: Experimental Investigation on the Mechanism of Chelation-Assisted, Copper(II) Acetate-Accelerated Azide-Alkyne Cycloaddition
• Authors of publication: Gui-Chao Kuang; Pampa M. Guha; Wendy S. Brotherton; J. Tyler Simmons; Lisa A. Stankee; Brian T. Nguyen; Ronald J. Clark; Lei Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13984 - 14001
• a: 11.6811 ± 0.0007 Å
• b: 15.1266 ± 0.0009 Å
• c: 23.7925 ± 0.0014 Å
• α: 81.496 ± 0.001°
• β: 88.231 ± 0.001°
• γ: 77.396 ± 0.001°
• Cell volume: 4057.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No