Information card for entry 7055082

Structure parameters

• Formula: C42 H30 Cl6 N6 O11 Pd3
• Calculated formula: C42 H30 Cl6 N6 O11 Pd3
• SMILES: O.O.O.O.O.c1cc(Cl)ccc1C=[N]1[Pd]2345O[N](=Cc6ccc(cc6)Cl)[Pd]675([N](O2)=Cc2ccc(cc2)Cl)O[N](=Cc2ccc(cc2)Cl)[Pd]47([N](=Cc2ccc(cc2)Cl)O6)(O1)O[N]3=Cc1ccc(Cl)cc1
• Title of publication: Design and synthesis of a novel trinuclear palladium(ii) complex containing an oxime chelate ligand: determining the interaction mechanism with the DNA groove and BSA site I by spectroscopic and molecular dynamics simulation approaches
• Authors of publication: Karami, Kazem; Lighvan, Zohreh Mehri; Barzani, Somayeh Asgari; Faal, Ali Yeganeh; Poshteh-Shirani, Marziyeh; Khayamian, Taghi; Eigner, Václav; Dušek, Michal
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8708
• a: 18.766 ± 0.003 Å
• b: 18.766 ± 0.003 Å
• c: 24.688 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7529.4 ± 1.8 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for significantly intense reflections: 1.69
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No