Information card for entry 7060066

Structure parameters

• Formula: C21 H16 Cu F3 N O5
• Calculated formula: C21 H16 Cu F3 N O5
• SMILES: [Cu]12(Oc3c4[n]2cccc4ccc3)(OC(=CC(=[O]1)c1ccccc1)C(F)(F)F)[O]=C(O)C
• Title of publication: Solvent induced mononuclear and dinuclear mixed ligand Cu(ii) complex: structural diversity, supramolecular packing polymorphism and molecular docking studies
• Authors of publication: Mahesha,; Hema, M. K.; Karthik, C. S.; Pampa, K. J.; Mallu, P.; Lokanath, N. K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 18048 - 18068
• a: 8.56 ± 0.002 Å
• b: 22.75 ± 0.005 Å
• c: 11.02 ± 0.003 Å
• α: 90°
• β: 111.64 ± 0.003°
• γ: 90°
• Cell volume: 1994.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No