Information card for entry 4340369

Structure parameters

• Formula: C54 H60 Cu3 N4 O12
• Calculated formula: C54 H60 Cu3 N4 O12
• SMILES: [Cu]1234[O]=C(C(=C(O3)C)c3c(C5=C(O[Cu]67(OC(=C(c8c(C9=C(O[Cu]%10([N]%11%12C[N]%136C[N]4(CN(C%11)C%13)C%12)([O]=C(C(=C(O%10)C)c4c(cccc4)C(=C(O1)C)C(=[O]2)C)C)[O]=C9C)C)cccc8)C(=[O]7)C)C)[O]=C5C)C)cccc3)C
• 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: 13.0239 ± 0.0005 Å
• b: 18.7309 ± 0.0008 Å
• c: 27.4524 ± 0.0009 Å
• α: 90°
• β: 93.368 ± 0.003°
• γ: 90°
• Cell volume: 6685.4 ± 0.4 ų
• Cell temperature: 299 ± 1 K
• Ambient diffraction temperature: 299 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No