Information card for entry 1568584

Structure parameters

• Formula: C67 H59 Cl3 Cu N3 O3 P2
• Calculated formula: C67 H59 Cl3 Cu N3 O3 P2
• SMILES: C12C(c3cccc4cccc1c34)=[N](c1ccc(cc1)C(C)C)[Cu]([N]=2c1ccc(cc1)C(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.N(=O)(=O)[O-]
• Title of publication: Heteroleptic Copper Complexes as Catalysts for the CuAAC Reaction: Counter-Ion Influence in Catalyst Efficiency
• Authors of publication: Viana, Maria S.; Gomes, Clara S. B.; Rosa, Vitor
• Journal of publication: Catalysts
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 386
• a: 17.979 ± 0.003 Å
• b: 24.99 ± 0.004 Å
• c: 27.167 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12206 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No