Information card for entry 7022748

Structure parameters

• Formula: C68 H56 Cu4 N16 O26
• Calculated formula: C68 H56 Cu4 N16 O26
• SMILES: [n]12c(C(=O)N3C(=O)c4[n]([Cu]513[O]=C(C(=O)O5)Nc1ccccc1NC(=O)C(=O)O[Cu]13[n]5ccccc5C(=O)N1C(=O)c1cccc[n]31)cccc4)cccc2.O.O.O
• Title of publication: Copper(II) assembling with bis(2-pyridylcarbonyl)amidate and N,N'-2,2-phenylenebis(oxamate).
• Authors of publication: Simões, Tatiana R G; Mambrini, Raquel V.; Reis, Daniella O.; Marinho, Maria V.; Ribeiro, Marcos A.; Pinheiro, Carlos B.; Ferrando-Soria, Jesús; Déniz, Mariadel; Ruiz-Pérez, Catalina; Cangussu, Danielle; Stumpf, Humberto O.; Lloret, Francesc; Julve, Miguel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5778 - 5795
• a: 9.4297 ± 0.0004 Å
• b: 11.2189 ± 0.0009 Å
• c: 17.0787 ± 0.0013 Å
• α: 75.037 ± 0.007°
• β: 80.294 ± 0.005°
• γ: 89.324 ± 0.005°
• Cell volume: 1719.6 ± 0.2 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No