Information card for entry 1563876

Structure parameters

• Formula: C29 H24 Br Cl2 Cu N6
• Calculated formula: C29 H24 Br Cl2 Cu N6
• SMILES: C12n3ccc(c4ccccc4)[n]3[Cu]([n]3c(ccn13)c1ccccc1)([n]1c(ccn21)c1ccccc1)Br.C(Cl)Cl
• Title of publication: Copper complexes bearing C-scorpionate ligands: Synthesis, characterization and catalytic activity for azide-alkyne cycloaddition in aqueous medium
• Authors of publication: Mahmoud, Abdallah G.; Martins, Luísa M.D.R.S.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J.L.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 483
• Pages of publication: 371 - 378
• a: 8.728 ± 0.003 Å
• b: 18.134 ± 0.006 Å
• c: 18.107 ± 0.007 Å
• α: 90°
• β: 91.371 ± 0.01°
• γ: 90°
• Cell volume: 2865 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2374
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No