Information card for entry 7245351

Structure parameters

• Formula: C20 H12 Cu F3 N3 O5 S
• Calculated formula: C20 H12 Cu F3 N3 O5 S
• SMILES: [Cu]12(OC(=CC(=[O]1)C(F)(F)F)c1sccc1)(ON(=O)=O)[n]1c3c(ccc1)ccc1c3[n]2ccc1
• Title of publication: Mixed-ligand complexes of copper(ii) with thienoyltrifluoroacetonate and nitrogen containing ligands: synthesis, structures, antimicrobial activity, cytotoxicity, Hirshfeld surface analysis and DFT studies
• Authors of publication: Omoregie, Helen Oluwatola; Oloba-Whenu, Oluwakemi A.; Olowu, Olawale J.; Fasina, Tolulope M.; Friedrich, Alexandra; Haehnel, Martin; Marder, Todd B.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 23513 - 23526
• a: 7.6341 ± 0.0004 Å
• b: 7.7048 ± 0.0004 Å
• c: 9.5687 ± 0.0004 Å
• α: 95.38 ± 0.002°
• β: 108.445 ± 0.002°
• γ: 110.266 ± 0.002°
• Cell volume: 487.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No