Information card for entry 1564870

Structure parameters

• Formula: C26 H32 N10 O10 Zn
• Calculated formula: C26 H32 N10 O10 Zn
• SMILES: c12ccccc1C(C)=N1[C@H](N2)c2[n]([Zn]3([n]4c([C@H]5N(=C(c6c(cccc6)N5)C)=[O]3)c[nH]c4)([O]=1)([OH]C)[OH]C)c[nH]c2.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Zinc(II) and Cadmium(II) complexes containing imidazole ring: Structural, spectroscopic, antibacterial, DFT calculations and Hirshfeld surface analysis
• Authors of publication: Zhang, Hong-Bin; Zhang, Xiao-Fang; Chai, Lan-Qin; Tang, Li-Jian; Zhang, Hong-Song
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 507
• Pages of publication: 119610
• a: 9.1318 ± 0.0007 Å
• b: 17.792 ± 0.0017 Å
• c: 10.1461 ± 0.0008 Å
• α: 90°
• β: 104.34 ± 0.008°
• γ: 90°
• Cell volume: 1597.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No