Information card for entry 4518733

Structure parameters

• Formula: C28 H24 Cu N2 O4
• Calculated formula: C28 H24 Cu N2 O4
• SMILES: [Cu]12(Oc3c(O)cccc3C=[N]1c1c(cccc1)C)Oc1c(O)cccc1C=[N]2c1c(cccc1)C
• 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: 24.8417 ± 0.0006 Å
• b: 14.2633 ± 0.0004 Å
• c: 17.1697 ± 0.0004 Å
• α: 90°
• β: 128.915 ± 0.001°
• γ: 90°
• Cell volume: 4733.6 ± 0.2 ų
• Cell temperature: 100.02 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No