Information card for entry 7713096

Structure parameters

• Formula: C64 H86 Cu2 N4
• Calculated formula: C64 H86 Cu2 N4
• SMILES: [Cu]12[Cu]([N](=Cc3n1c(cc3)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)n1c(C=[N]2c2c(cccc2C(C)C)C(C)C)ccc1c1c(cc(cc1C(C)C)C(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: 17.148 ± 0.002 Å
• b: 17.406 ± 0.002 Å
• c: 25.948 ± 0.003 Å
• α: 90°
• β: 105.459 ± 0.006°
• γ: 90°
• Cell volume: 7464.7 ± 1.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1727
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No