Information card for entry 7102231

Structure parameters

• Formula: C106 H154 Cu4 F12 N18 O26 S4
• Calculated formula: C100 H140 Cu4 F12 N16 O24 S4
• SMILES: C1[N]2(C)CC[N]3(C)CC[N]4(C)Cc5ccc(C[N]6(CC[N]7(C)CC[N](Cc8ccc1cc8)(C)[Cu]67OC(=O)c1ccc6cc(C(=O)O[Cu]78[N]9(Cc%10ccc(C[N]%11(C)CC[N]%12(C)CC[N](C)(Cc%13ccc(C[N]8(CC[N]7(CC9)C)C)cc%13)[Cu]%11%12OC(=O)c7ccc8cc(C(=O)O[Cu]234)ccc8c7)cc%10)C)ccc6c1)C)cc5.C(=O)N(C)C.C(F)(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.O=CN(C)C.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: 47.459 ± 0.006 Å
• b: 10.841 ± 0.0013 Å
• c: 25.399 ± 0.003 Å
• α: 90°
• β: 108.066 ± 0.002°
• γ: 90°
• Cell volume: 12424 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No