Information card for entry 7040193

Structure parameters

• Formula: C28 H32 N6 O7 Zn
• Calculated formula: C28 H32 N6 O7 Zn
• SMILES: C1(=O)N(C(=O)C(C(=O)N1)(CC)CC)[Zn]1(N2C(=O)NC(=O)C(C2=O)(CC)CC)[n]2c3c4c(ccc[n]14)ccc3ccc2.O
• Title of publication: Ni(ii)/Cu(ii)/Zn(ii) 5,5-diethylbarbiturate complexes with 1,10-phenanthroline and 2,2'-dipyridylamine: synthesis, structures, DNA/BSA binding, nuclease activity, molecular docking, cellular uptake, cytotoxicity and the mode of cell death.
• Authors of publication: Yilmaz, Veysel T.; Icsel, Ceyda; Suyunova, Feruza; Aygun, Muhittin; Aztopal, Nazlihan; Ulukaya, Engin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10466 - 10479
• a: 11.9366 ± 0.0005 Å
• b: 12.3076 ± 0.0005 Å
• c: 12.6106 ± 0.0005 Å
• α: 115.369 ± 0.003°
• β: 98.329 ± 0.003°
• γ: 110.595 ± 0.003°
• Cell volume: 1468.21 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No