Information card for entry 4340023

Structure parameters

• Formula: C67 H83 B3 Cu3 F12 N21 O5
• Calculated formula: C67 H83 B3 Cu3 F12 N21 O5
• SMILES: C(c1[n](c2ccccc2[nH]1)[Cu][n]1c(CN2Cc3[n](c4ccccc4[nH]3)[Cu]([N]#CC)[n]3c(C2)[nH]c2c3cccc2)[nH]c2c1cccc2)N1Cc2[n](c3ccccc3[nH]2)[Cu]([N]#CC)[n]2c(C1)[nH]c1c2cccc1.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(=O)N(C)C.[B](F)(F)(F)[F-].C(=O)N(C)C
• Title of publication: Copper and Silver Complexes of Tris(triazole)amine and Tris(benzimidazole)amine Ligands: Evidence that Catalysis of an Azide-Alkyne Cycloaddition ("Click") Reaction by a Silver Tris(triazole)amine Complex Arises from Copper Impurities.
• Authors of publication: Connell, Timothy U.; Schieber, Christine; Silvestri, Ilaria Proietti; White, Jonathan M.; Williams, Spencer J.; Donnelly, Paul S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6503 - 6511
• a: 14.183 ± 0.0004 Å
• b: 15.9565 ± 0.0004 Å
• c: 18.5552 ± 0.0006 Å
• α: 79.598 ± 0.002°
• β: 71.313 ± 0.003°
• γ: 73.709 ± 0.003°
• Cell volume: 3799.1 ± 0.2 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No