Information card for entry 7060302

Structure parameters

• Formula: C48 H48 Cu4 N20 O14
• Calculated formula: C48 H48 Cu4 N20 O14
• Title of publication: Tetranuclear copper(ii) cubane complexes derived from self-assembled 1,3-dimethyl-5-(o-phenolate-azo)-6-aminouracil: structures, non-covalent interactions and magnetic property
• Authors of publication: Nandi, Nishithendu Bikash; Purkayastha, Atanu; Roy, Shaktibrata; Kłak, Julia; Ganguly, Rakesh; Alkorta, Ibon; Misra, Tarun Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2742 - 2753
• a: 13.266 ± 0.0004 Å
• b: 13.266 ± 0.0004 Å
• c: 28.9624 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5097 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No