Information card for entry 7003826

Structure parameters

• Formula: C144 H156 Cl6 Cu6 N18 O36
• Calculated formula: C144 H156 Cl6 Cu6 N18 O36
• SMILES: C[N]12CC[N]3(CC[N]4([Cu]13OC(=O)c1ccc(c3cc5c6ccc(C(=O)O[Cu]78[N]9(CC[N]8(C)Cc8ccc(C[N]%10(CC[N]%11(CC[N](C)(Cc%12ccc(C[N]7(CC9)C)cc%12)[Cu]%10%11OC(=O)c7ccc(c9cc(c%10ccc(C(=O)O[Cu]%11%12[N](CC[N]%12(Cc%12ccc(C4)cc%12)C)(CC[N]%11(C)Cc4ccc(cc4)C2)C)cc%10)cc(c2ccc(C(=O)O[Cu]4%10[N]%11(CC[N]%10(Cc%10ccc(C[N]%12(CC[N]%13(CC[N](C)([Cu]%12%13OC(=O)c%12ccc(c(c3)c5)cc%12)Cc3ccc(C[N]4(CC%11)C)cc3)C)C)cc%10)C)C)cc2)c9)cc7)C)C)cc8)C)cc6)cc1)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers
• Authors of publication: Company, Anna; Roques, Nans; Güell, Mireia; Mugnaini, Veronica; Gómez, Laura; Imaz, Inhar; Datcu, Angela; Solà, Miquel; Luis, Josep M.; Veciana, Jaume; Ribas, Xavi; Costas, Miquel
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 13
• Pages of publication: 1679 - 1682
• a: 45.21 ± 0.004 Å
• b: 45.21 ± 0.004 Å
• c: 15.024 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26594 ± 9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2609
• Weighted residual factors for all reflections included in the refinement: 0.2781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.987 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No