Information card for entry 7056427

Structure parameters

• Formula: C31 H37 Cu N7 O8
• Calculated formula: C31 H37 Cu N7 O8
• SMILES: [Cu]12([OH2])([n]3c(c4[n]1c(c1[n]2cccc1)ccc4)cccc3)N1C(=O)NC(=O)C(CC)(CC)C1=O.O.O=C1N=C([O-])NC(=O)C1(CC)CC
• Title of publication: Synthesis, structures, DNA/protein binding, molecular docking, anticancer activity and ROS generation of Ni(II), Cu(II) and Zn(II) 5,5-diethylbarbiturate complexes with bis(2-pyridylmethyl)amine and terpyridine
• Authors of publication: Yilmaz, Veysel T.; Icsel, Ceyda; Suyunova, Feruza; Aygün, Muhittin; Cevatemre, Buse; Ulukaya, Engin
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 8092 - 8106
• a: 8.1048 ± 0.0003 Å
• b: 16.4602 ± 0.0007 Å
• c: 24.4695 ± 0.0012 Å
• α: 90°
• β: 95.214 ± 0.004°
• γ: 90°
• Cell volume: 3250.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No