Information card for entry 7713099

Structure parameters

• Formula: C50 H56 Cu2 N4 O4
• Calculated formula: C50 H56 Cu2 N4 O4
• SMILES: [Cu]12[Cu]([N](=Cc3n1c(c1c(OC)cccc1OC)cc3)c1c(cccc1C(C)C)C(C)C)n1c(ccc1c1c(OC)cccc1OC)C=[N]2c1c(cccc1C(C)C)C(C)C
• Title of publication: New copper(I) complexes of bulky 5-substituted-2-iminopyrrolyl ligands as catalysts for azide-alkyne cycloaddition
• Authors of publication: Gomes, Pedro T.; Cruz, Tiago Carpinteiro; Lopes, Patrícia S.; Lemos, Maria Amélia N. D. A.; Veiros, Luis F.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.5418 ± 0.0009 Å
• b: 11.9349 ± 0.0011 Å
• c: 21.971 ± 0.002 Å
• α: 83.347 ± 0.006°
• β: 80.624 ± 0.006°
• γ: 80.833 ± 0.005°
• Cell volume: 2681 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No