Information card for entry 7220191

Structure parameters

• Formula: C44 H52 Cu4 N4 O16
• Calculated formula: C44 H52 Cu4 N4 O16
• SMILES: c12C=[N]3C[C@H]([O]45[Cu]63(Oc1c(ccc2)OC)[O]12[C@@H](C[N]3=Cc7c(c(ccc7)OC)O[Cu]413[O]13[C@H](C[N]4[Cu]51(Oc1c(cccc1C=4)OC)[O]16[C@H](C[N]4[Cu]231Oc1c(cccc1C=4)OC)CO)CO)CO)CO
• Title of publication: Cubane-type {M4O4} (M = CoII, ZnII, CuII) clusters: synthesis, crystal structures, and luminescent and magnetic properties
• Authors of publication: Gao, Qian; Qin, Yaru; Chen, Yanmei; Liu, Wei; Li, Hai-Yan; Wu, Bing; Li, Yahong; Li, Wu
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 15.4331 ± 0.0019 Å
• b: 15.4331 ± 0.0019 Å
• c: 9.4388 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No