Information card for entry 4340372

Structure parameters

• Formula: C53 H53 Cl6 Cu3 N3 O12
• Calculated formula: C53 H53 Cl6 Cu3 N3 O12
• SMILES: [Cu]1234OC(=C(c5c(C6=C(O[Cu]78([O]=C6C)[O]=C(C)C(=C(O8)C)c6c(C8=C(O[Cu]9([O]=C(C(=C(O9)C)c9ccccc9C(=C(O3)C)C(=[O]2)C)C)([n]2c[n]7c[n]4c2)[O]=C8C)C)cccc6)C)cccc5)C(=[O]1)C)C.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: 31.932 ± 0.0011 Å
• b: 31.932 ± 0.0011 Å
• c: 38.4178 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 33924.6 ± 1.9 ų
• Cell temperature: 297.8 ± 0.3 K
• Ambient diffraction temperature: 297.8 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No