Information card for entry 4084999

Structure parameters

• Formula: C44 H42 N2 O6 Pd2
• Calculated formula: C44 H42 N2 O6 Pd2
• SMILES: [Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[N](=C(c1c4cccc1)c1ccccc1)c1ccccc1)[N](=C(c1ccccc1)c1c3cccc1)c1ccccc1.CO.OC
• Title of publication: Cyclopalladated Benzophenone Imines: Synthesis, Antitumor Activity, Cell Accumulation, DNA Interaction, and Cathepsin B Inhibition
• Authors of publication: Albert, Joan; Granell, Jaume; Qadir, Romana; Quirante, Josefina; Calvis, Carme; Messeguer, Ramon; Badía, Josefa; Baldomà, Laura; Font-Bardia, Mercè; Calvet, Teresa
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7284
• a: 10.6835 ± 0.0007 Å
• b: 21.5489 ± 0.0015 Å
• c: 18.9313 ± 0.001 Å
• α: 90°
• β: 115.923 ± 0.003°
• γ: 90°
• Cell volume: 3919.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No