Information card for entry 4304002

Structure parameters

• Common name: complex 18 (R-173 - 1026fj)
• Formula: C84 H92 Cu4 N24 O12 S4
• Calculated formula: C84 H92 Cu4 N24 O12 S4
• SMILES: [Cu]123[n]4n(c(cc4C)C)c4[n]1[n]1[Cu]5([n]6n(c1cc4)c(C)cc6C)[n]1n(c(cc1C)C)c1[n]5[n]4[Cu]5([n]6n(c4cc1)c(C)cc6C)[n]1n(c(cc1C)C)c1[n]5[n]4[Cu]5([n]6n(c4cc1)c(C)cc6C)[n]1n(c(cc1C)C)c1[n]5[n]2c(n2[n]3c(cc2C)C)cc1.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• 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: 13.4233 ± 0.0006 Å
• b: 33.8902 ± 0.0015 Å
• c: 22.0612 ± 0.0009 Å
• α: 90°
• β: 99.731 ± 0.001°
• γ: 90°
• Cell volume: 9891.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No