Information card for entry 4025707

Structure parameters

• Formula: C50 H55 Br2 Cl4 Cu2 N15 O18
• Calculated formula: C50 H55 Br2 Cl4 Cu2 N15 O18
• SMILES: [Cu]123([n]4n(cc(n4)c4ccc(Br)cc4)CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)[N]#CC.[Cu]123([n]4nc(c5ccc(Br)cc5)cn4CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C.C(#N)C.O
• 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: 15.4459 ± 0.0011 Å
• b: 21.1338 ± 0.0015 Å
• c: 19.5258 ± 0.0014 Å
• α: 90°
• β: 101.28 ± 0.001°
• γ: 90°
• Cell volume: 6250.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No