Information card for entry 2108995

Structure parameters

• Chemical name: Bis{1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitroimide)dinitratocopper(II)
• Formula: C16 H26 Cu N8 O14 S2
• Calculated formula: C16 H26 Cu N8 O14 S2
• SMILES: c1(C)[n](cc(n1CCS(=O)(=O)CC)N(=O)=O)[Cu]12(ON(=O)=[O]1)([n]1c(C)n(c(c1)N(=O)=O)CCS(=O)(=O)CC)ON(=O)=[O]2
• Title of publication: Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction
• Authors of publication: Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3 Part 2
• a: 7.3063 ± 0.0003 Å
• b: 10.8907 ± 0.0005 Å
• c: 16.4396 ± 0.0005 Å
• α: 90°
• β: 90.67 ± 0.003°
• γ: 90°
• Cell volume: 1308.02 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes