Information card for entry 7245352

Structure parameters

• Formula: C14 H20 Cl Cu F3 N2 O2 S
• Calculated formula: C14 H20 Cl Cu F3 N2 O2 S
• SMILES: [Cu]12(Cl)([O]=C(c3sccc3)C=C(O1)C(F)(F)F)[N](C)(C)CC[N]2(C)C
• 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: 10.1537 ± 0.0014 Å
• b: 13.52 ± 0.0019 Å
• c: 13.2892 ± 0.0018 Å
• α: 90°
• β: 100.416 ± 0.002°
• γ: 90°
• Cell volume: 1794.3 ± 0.4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No