Information card for entry 4085882

Structure parameters

• Formula: C134 H66 B4 Cl4 Cu4 F60 N18
• Calculated formula: C134 H66 B4 Cl4 Cu4 F60 N18
• SMILES: Cc1cc(C)c2c(n1)[n]1[Cu]34[n]5c6[n]([Cu]783N(c1cc2)c1[n]2c3[n](c(cc(c3cc1)C)C)[Cu]13[n]9c%10c(c(cc(C)n%10)C)ccc9N(c9[n]7c7[n]4c(cc(c7cc9)C)C)[Cu]823[n]2c(C)cc(C)c3c2[n]1c(N)cc3)c(C)cc(C)c6ccc5N.[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(F)c(F)c(F)c1F)([NH2][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl.[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(F)c(F)c(F)c1F)F)([NH2][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
• Title of publication: Fluorinated Anions Promoted “on Water” Activity of Di- and Tetranuclear Copper(I) Catalysts for Functional Triazole Synthesis
• Authors of publication: Saha, Sayantani; Kaur, Mandeep; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 3047
• a: 12.4419 ± 0.0005 Å
• b: 15.8174 ± 0.0006 Å
• c: 18.9305 ± 0.0007 Å
• α: 79.332 ± 0.001°
• β: 71.649 ± 0.001°
• γ: 80.777 ± 0.001°
• Cell volume: 3454.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1316
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No