Information card for entry 7040190

Structure parameters

• Formula: C26 H31 N7 O6 Zn
• Calculated formula: C26 H31 N7 O6 Zn
• SMILES: [Zn]1([n]2c(Nc3[n]1cccc3)cccc2)(N1C(=O)NC(=O)C(C1=O)(CC)CC)N1C(=O)NC(=O)C(C1=O)(CC)CC
• 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: 10.8337 ± 0.0006 Å
• b: 11.1812 ± 0.0006 Å
• c: 12.3242 ± 0.0005 Å
• α: 89.594 ± 0.004°
• β: 86.509 ± 0.004°
• γ: 66.911 ± 0.005°
• Cell volume: 1370.51 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No