Information card for entry 4085881

Structure parameters

• Formula: C104 H60 B2 Cu2 F48 N10
• Calculated formula: C104 H60 B2 Cu2 F48 N10
• SMILES: Cc1cc(C)c2c(n1)[n]1c(cc2)Nc2[n]3c4[n](c(cc(c4cc2)C)C)[Cu]24[Cu]13[n]1c3[n]4c(Nc4ccc5c(cc(C)nc5[n]24)C)ccc3c(C)cc1C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 25.813 ± 0.003 Å
• b: 25.813 ± 0.003 Å
• c: 36.552 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24355 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No