Information card for entry 4518734

Structure parameters

• Formula: C26 H18 Cl2 Cu N2 O4
• Calculated formula: C26 H18 Cl2 Cu N2 O4
• SMILES: [Cu]12(Oc3c(O)cccc3C=[N]1c1c(Cl)cccc1)Oc1c(O)cccc1C=[N]2c1c(Cl)cccc1
• Title of publication: Design of New Schiff-Base Copper(II) Complexes: Synthesis, Crystal Structures, DFT Study, and Binding Potency toward Cytochrome P450 3A4
• Authors of publication: Yusuf, Tunde L.; Oladipo, Segun D.; Zamisa, Sizwe; Kumalo, Hezekiel M.; Lawal, Isiaka A.; Lawal, Monsurat M.; Mabuba, Nonhlangabezo
• Journal of publication: ACS Omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 13704 - 13718
• a: 12.028 ± 0.0009 Å
• b: 14.7995 ± 0.0012 Å
• c: 13.5238 ± 0.001 Å
• α: 90°
• β: 110.518 ± 0.004°
• γ: 90°
• Cell volume: 2254.6 ± 0.3 ų
• Cell temperature: 100.33 K
• Ambient diffraction temperature: 100.33 K
• Number of distinct elements: 6
• 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: 0.112
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.3183
• Weighted residual factors for all reflections included in the refinement: 0.3223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No