Information card for entry 4106681

Structure parameters

• Formula: C20 H24 Cu2 N8 O8
• Calculated formula: C20 H24 Cu2 N8 O8
• SMILES: c1cccc(CN=N#N)[n]1[Cu]1234[O]=C(O[Cu]4([n]4ccccc4CN=N#N)([O]=C(O1)C)(OC(=[O]3)C)[O]=C(C)O2)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: 8.1756 ± 0.0005 Å
• b: 19.3065 ± 0.0013 Å
• c: 8.7629 ± 0.0006 Å
• α: 90°
• β: 114.448 ± 0.001°
• γ: 90°
• Cell volume: 1259.14 ± 0.14 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No