Information card for entry 7712561

Structure parameters

• Formula: C16 H16 Cl Cu F N4 O3 S
• Calculated formula: C16 H16 Cl Cu F N4 O3 S
• SMILES: [Cu]1(Cl)([O]=S(C)C)(N2C(=O)NC(=O)C(F)=C2)[n]2ccccc2c2[n]1cccc2
• Title of publication: Water-soluble copper(II) 5-fluorouracil complexes bearing polypyridyl co-ligands: Synthesis, structures and anticancer activity
• Authors of publication: Icsel, Ceyda; Yilmaz, Veysel T.; Aygün, Muhittin; Erkisa, Merve; Ulukaya, Engin
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.1412 ± 0.0004 Å
• b: 21.3384 ± 0.0013 Å
• c: 11.1897 ± 0.0006 Å
• α: 90°
• β: 93.746 ± 0.004°
• γ: 90°
• Cell volume: 1939.72 ± 0.18 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No