Information card for entry 4334097

Structure parameters

• Formula: C47 H62 Cu2 N4 Na4 O30 Zn2
• Calculated formula: C47 H62 Cu2 N4 Na4 O30 Zn2
• SMILES: c1c2c(C[N]34CC(=O)O[Cu]54(OC2=O)[O]2C(C3)C[N]34CC(=O)O[Zn]24(OC(=O)c2c(C3)cccc2)[OH][Cu]234[N](CC(=O)O3)(Cc3ccccc3C(O4)=O)CC3C[N]46CC(=O)O[Zn]4([O]32)(OC(=O)c2c(C6)cccc2)[OH]5)ccc1.[Na+].O.OC.O.[Na+].O.[Na+].O.O.O.O.[Na+].O.O
• Title of publication: Synthesis, Structure, Spectroscopic Characterization, and Protein Binding Affinity of New Water-Soluble Hetero- and Homometallic Tetranuclear [CuII2ZnII2] and [CuII4] Clusters
• Authors of publication: Ayan Patra; Tamal K. Sen; Atanu Ghorai; Ghezai T. Musie; Swadhin K. Mandal; Utpal Ghosh; Manindranath Bera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2880 - 2890
• a: 14.0024 ± 0.0009 Å
• b: 15.4647 ± 0.0009 Å
• c: 17.0062 ± 0.001 Å
• α: 77.94 ± 0.003°
• β: 68.504 ± 0.003°
• γ: 64.402 ± 0.003°
• Cell volume: 3084.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No