Information card for entry 4340371

Structure parameters

• Formula: C56 H56 Cl15 Cu3 N3 O12
• Calculated formula: C56 H56 Cl15 Cu3 N3 O12
• SMILES: [Cu]1234[O]=C(C(=C(O2)C)c2c(C5=C(O[Cu]67([O]=C5C)OC(=C(c5c(C8=C(O[Cu]9(OC(=C(C(=[O]9)C)c9ccccc9C(=C(O1)C)C(=[O]4)C)C)([O]=C8C)[n]1c[n]6c[n]3c1)C)cccc5)C(=[O]7)C)C)C)cccc2)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Double level selection in a constitutional dynamic library of coordination driven supramolecular polygons.
• Authors of publication: Rancan, Marzio; Tessarolo, Jacopo; Casarin, Maurizio; Zanonato, Pier Luigi; Quici, Silvio; Armelao, Lidia
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7276 - 7287
• a: 13.47327 ± 0.00017 Å
• b: 15.9098 ± 0.0002 Å
• c: 17.6909 ± 0.0002 Å
• α: 104.255 ± 0.0012°
• β: 101.279 ± 0.0011°
• γ: 90.0928 ± 0.0011°
• Cell volume: 3599.48 ± 0.08 ų
• Cell temperature: 297.2 ± 0.3 K
• Ambient diffraction temperature: 297.2 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No