Information card for entry 7056433

Structure parameters

• Formula: C44 H63 N11 Ni O14
• Calculated formula: C44 H63 N11 Ni O14
• SMILES: [Ni]12([OH2])([n]3ccccc3C[NH]1Cc1[n]2cccc1)(N1C(=O)NC(=O)C(CC)(CC)C1=O)N1C(=O)NC(=O)C(CC)(CC)C1=O.O.O=C1NC(=O)C(CC)(CC)C(=O)N1.O=C1NC(=O)C(CC)(CC)C(=O)N1
• 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: 10.6756 ± 0.0003 Å
• b: 12.8419 ± 0.0004 Å
• c: 19.8099 ± 0.0007 Å
• α: 101.496 ± 0.003°
• β: 96.128 ± 0.003°
• γ: 101.12 ± 0.003°
• Cell volume: 2581.45 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No