Information card for entry 4304005

Structure parameters

• Common name: complex 9 (I-35 vv)
• Formula: C56 H56 B4 Cu4 F16 N24
• Calculated formula: C56 H64 B4 Cu4 F16 N24
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1(cc(n2c3cc4[n]5c[n]3[Cu]3([n]12)[n]1c(cc(n1c1cc2[n](c[n]31)[Cu]1([n]3c(cc6n7c(cc([n]7[Cu]7([n]8c(cc(n8c8cc9[n]([Cu]5([n]5n4c(cc5C)C)[n]4n9c(cc4C)C)c[n]78)C)C)[n]6c3)C)C)n3c(cc([n]13)C)C)[n]1n2c(cc1C)C)C)C)C)C.[B](F)(F)(F)[F-].[B](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: 17.3669 ± 0.0013 Å
• b: 25.742 ± 0.002 Å
• c: 19.5594 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8744.2 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1531
• 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