Information card for entry 7056761

Structure parameters

• Formula: C42 H30 Br2 N4 O6 Pd2 S2
• Calculated formula: C42 H30 Br2 N4 O6 Pd2 S2
• SMILES: [Pd]12([O]=C3N(S(=O)(=O)c4c3cccc4)[Pd]3([O]=C4N2S(=O)(=O)c2c4cccc2)[N](Cc2ccccc2)=Cc2c3cc(Br)cc2)[N](Cc2ccccc2)=Cc2ccc(Br)cc12
• Title of publication: A saccharinate-bridged palladacyclic dimer with Pd-Pd bond: experimental and molecular docking studies of the interaction with DNA and BSA and in vitro cytotoxicity activities against human cancer cell lines
• Authors of publication: Karami, Kazem; alinaghi, moloud; Amirghofran, Zahra; Lipkowski, Janusz; Momtazi-borojeni, amir abbas
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 43.3833 ± 0.001 Å
• b: 9.7679 ± 0.0002 Å
• c: 38.6961 ± 0.0007 Å
• α: 90°
• β: 94.968 ± 0.002°
• γ: 90°
• Cell volume: 16336.4 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 2/c 1 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No