Information card for entry 1564869

Structure parameters

• Formula: C24 H24 Cd N10 O8
• Calculated formula: C24 H24 Cd N10 O8
• SMILES: [Cd]12([n]3c(C4=N([C@@H](c5ccccc5N4)C)=[O]1)c[nH]c3)([n]1c(C3=N([C@@H](c4ccccc4N3)C)=[O]2)c[nH]c1)(ON(=O)=O)ON(=O)=O.[Cd]12([n]3c(C4=N([C@H](c5ccccc5N4)C)=[O]1)c[nH]c3)([n]1c(C3=N([C@H](c4ccccc4N3)C)=[O]2)c[nH]c1)(ON(=O)=O)ON(=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: 11.6762 ± 0.0007 Å
• b: 8.0358 ± 0.0004 Å
• c: 15.1245 ± 0.0009 Å
• α: 90°
• β: 111.631 ± 0.006°
• γ: 90°
• Cell volume: 1319.16 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No