Information card for entry 7245353

Structure parameters

• Formula: C18 H14 Cu F3 N3 O6 S
• Calculated formula: C18 H14 Cu F3 N3 O6 S
• SMILES: [Cu]12([O]=C(C(F)(F)F)C=C(O1)c1sccc1)([n]1ccccc1c1[n]2cccc1)ON(=O)=O.O
• 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: 27.42 ± 0.07 Å
• b: 27.513 ± 0.018 Å
• c: 10.435 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7872 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No