Information card for entry 7061131

Structure parameters

• Formula: C90 H126 I4 N10 O18 Zn6
• Calculated formula: C45 H63 I2 N5 O9 Zn3
• Title of publication: Large interaction energy for the homodimer and the heterodimer extracted from the supramolecular chain of a bent trinuclear zinc(ii) complex with a reduced Schiff base ligand
• Authors of publication: Karmakar, Mainak; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1845 - 1856
• a: 14.847 ± 0.0014 Å
• b: 16.3744 ± 0.0015 Å
• c: 23.08 ± 0.002 Å
• α: 101.055 ± 0.003°
• β: 98.993 ± 0.003°
• γ: 101.935 ± 0.003°
• Cell volume: 5274.4 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No