Information card for entry 4106682

Structure parameters

• Formula: C22 H28 Cu2 N8 O8
• Calculated formula: C22 H28 Cu2 N8 O8
• SMILES: [Cu]1234([Cu]([O]=C(O2)C)(OC(=[O]1)C)([O]=C(O4)C)(OC(=[O]3)C)[n]1ccccc1CCN=N#N)[n]1ccccc1CCN=N#N
• 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: 8.0771 ± 0.0011 Å
• b: 19.731 ± 0.003 Å
• c: 17.378 ± 0.002 Å
• α: 90°
• β: 92.421 ± 0.002°
• γ: 90°
• Cell volume: 2767 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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 all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No