Information card for entry 4316587

Structure parameters

• Formula: C76 H96 Cu4 F12 N24 O16 S4
• Calculated formula: C76 H96 Cu4 F12 N24 O16 S4
• SMILES: c1(cc(C)[n]2[Cu]34[n]5c(cc(C)n5c5cc6[n](c([n]45)C)[Cu]4([n]5n6c(cc5C)C)[n]5n(c(cc5C)C)c5[n]4c(C)[n]4c(c5)n5c(cc(C)[n]5[Cu]54[n]4c(cc6n7[n](c(cc7C)C)[Cu]7([n]8c(cc(n12)[n]3c8C)n1[n]7c(cc1C)C)[n]6c4C)n1c(cc(C)[n]51)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O=C(C)C.O=C(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O=C(C)C.O=C(C)C
• Title of publication: New [2 x 2] Copper(I) Grids as Anion Receptors. Effect of Ligand Functionalization on the Ability to Host Counteranions by Hydrogen Bonds
• Authors of publication: M. Isabel Ortiz; M. Laura Soriano; M. Pilar Carranza; Félix A. Jalón; Jonathan W. Steed; Kurt Mereiter; Ana M. Rodríguez; David Quiñonero; Pere M. Deyà; Blanca R. Manzano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8828 - 8847
• a: 31.496 ± 0.002 Å
• b: 39.922 ± 0.002 Å
• c: 15.062 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18939 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No