Information card for entry 7245356

Structure parameters

• Formula: C18 H12 Cl Cu F3 N2 O2 S
• Calculated formula: C18 H12 Cl Cu F3 N2 O2 S
• 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: 13.023 ± 0.006 Å
• b: 8.377 ± 0.004 Å
• c: 17.04 ± 0.007 Å
• α: 90°
• β: 106.899 ± 0.013°
• γ: 90°
• Cell volume: 1778.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0261
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No