Information card for entry 1504250

Structure parameters

• Formula: C22 H22 Cl2 Cu N6 O4
• Calculated formula: C22 H22 Cl2 Cu N6 O4
• SMILES: [Cu]123([n]4ccccc4C[N]2(Cc2cccc[n]12)Cc1cn(Cc2ccccc2)n[n]31)Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Apparent copper(II)-accelerated azide-alkyne cycloaddition.
• Authors of publication: Brotherton, Wendy S.; Michaels, Heather A.; Simmons, J. Tyler; Clark, Ronald J.; Dalal, Naresh S.; Zhu, Lei
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4954 - 4957
• a: 16.8646 ± 0.0015 Å
• b: 7.5283 ± 0.0007 Å
• c: 18.99 ± 0.0017 Å
• α: 90°
• β: 103.99 ± 0.002°
• γ: 90°
• Cell volume: 2339.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No