Information card for entry 7102229

Structure parameters

• Formula: C110 H158 Cu4 F12 N18 O26 S4
• Calculated formula: C104 H144 Cu4 F12 N16 O24 S4
• SMILES: C1(=O)c2ccc(cc2)c2ccc(cc2)C(=O)O[Cu]23[N]4(Cc5ccc(C[N]6(CC[N]7(CC[N](Cc8ccc(C[N]3(CC[N]2(CC4)C)C)cc8)(C)[Cu]67OC(=O)c2ccc(cc2)c2ccc(cc2)C(=O)O[Cu]23[N]4(Cc6ccc(C[N]7(CC[N]8(CC[N](Cc9ccc(C[N]3(CC[N]2(C)CC4)C)cc9)(C)[Cu]78O1)C)C)cc6)C)C)C)cc5)C.C(=O)N(C)C.C(F)(F)(F)S(=O)(=O)[O-].O=CN(C)C.[O-]S(=O)(=O)C(F)(F)F.C(=O)N(C)C.C(=O)N(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Self-assembling of nanoscopic molecular rectangles, extended helicates and porous-like materials based on macrocyclic dicopper building blocks under fine supramolecular control.
• Authors of publication: Gómez, Laura; Company, Anna; Fontrodona, Xavier; Ribas, Xavi; Costas, Miquel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4410 - 4412
• a: 11.882 ± 0.018 Å
• b: 13.44 ± 0.02 Å
• c: 18.78 ± 0.03 Å
• α: 70.93 ± 0.03°
• β: 79.53 ± 0.03°
• γ: 74.98 ± 0.03°
• Cell volume: 2722 ± 7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1908
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No