Information card for entry 4304006

Structure parameters

• Common name: complex 16 (RX-14 vv)
• Formula: C56 H64 Cu4 F24 N24 P4
• Calculated formula: C56 H64 Cu4 F24 N24 P4
• SMILES: [Cu]123[n]4n(c(cc4C)C)c4[n]1[n]1[Cu]5([n]6n(c1cc4)c(cc6C)C)[n]1n(c(cc1C)C)c1[n]5[n]4[Cu]5([n]6[n]7[Cu]8([n]9n(c(cc9C)C)c7ccc6n6[n]5c(cc6C)C)[n]5[n]3c(n3[n]2c(cc3C)C)ccc5n2[n]8c(cc2C)C)[n]2n(c4cc1)c(cc2C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Self-assembly of Ligands Designed for the Building of a New Type of [2 x 2] Metallic Grid. Anion Encapsulation and Diffusion NMR Spectroscopy
• Authors of publication: Blanca R. Manzano; Félix A. Jalón; Isabel M. Ortiz; M. Laura Soriano; Felipe Gómez de la Torre; José Elguero; Miguel A. Maestro; Kurt Mereiter; Tim D. W. Claridge
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 413 - 428
• a: 15.8728 ± 0.0016 Å
• b: 48.079 ± 0.005 Å
• c: 12.0564 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9200.8 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No