Information card for entry 7055803

Structure parameters

• Formula: C26 H38 Cu3 N4 O16
• Calculated formula: C26 H38 Cu3 N4 O16
• SMILES: C1(c2ccccc2)=[O][Cu]234[N](CC[O]3[Cu]3(O1)OC(c1ccccc1)=[O][Cu]156[N](CC[O]35)(CC[OH]1)CC[OH]6)(CC[OH]2)CC[OH]4.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Structurally well-characterized new multinuclear Cu(II) and Zn(II) clusters: X-ray crystallography, theoretical studies, and applications in catalysis
• Authors of publication: Ansari, Istikhar A.; Sama, Farasha; Raizada, Mukul; Shahid, M.; Ahmad, Musheer; Siddiqi, Zafar A.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• a: 8.1872 ± 0.0006 Å
• b: 16.9482 ± 0.0013 Å
• c: 11.7093 ± 0.0009 Å
• α: 90°
• β: 101.284 ± 0.004°
• γ: 90°
• Cell volume: 1593.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0843
• 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