Information card for entry 4025705

Structure parameters

• Formula: C34 H38 Cl2 Cu N10 O12
• Calculated formula: C34 H38 Cl2 Cu N10 O12
• SMILES: c1c(c2ccc(OC)cc2)n[n]2[Cu]3([n]4ccccc4Cn12)([n]1ccccc1Cn1cc(c2ccc(OC)cc2)n[n]31)([OH2])[OH2].[O-]Cl(=O)(=O)=O.C(#N)C.[O-]Cl(=O)(=O)=O.C(#N)C
• Title of publication: Chelation-Assisted, Copper(II)-Acetate-Accelerated Azide-Alkyne Cycloaddition
• Authors of publication: Gui-Chao Kuang; Heather A. Michaels; J. Tyler Simmons; Ronald J. Clark; Lei Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6540 - 6548
• a: 7.686 ± 0.002 Å
• b: 23.514 ± 0.006 Å
• c: 11.108 ± 0.003 Å
• α: 90°
• β: 100.007 ± 0.004°
• γ: 90°
• Cell volume: 1977 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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 all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No