Information card for entry 4084998

Structure parameters

• Formula: C46 H42 N2 O4 Pd2
• Calculated formula: C46 H42 N2 O4 Pd2
• SMILES: c12ccccc1C(=[N]([C@H](c1ccccc1)C)[Pd]12[O]=C(O[Pd]2(c3ccccc3C(=[N]2[C@H](c2ccccc2)C)c2ccccc2)[O]=C(O1)C)C)c1ccccc1.c12ccccc1C(=[N]([C@@H](c1ccccc1)C)[Pd]12[O]=C(O[Pd]2(c3ccccc3C(=[N]2[C@@H](c2ccccc2)C)c2ccccc2)[O]=C(O1)C)C)c1ccccc1
• 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: 23.4878 ± 0.0016 Å
• b: 9.5982 ± 0.0006 Å
• c: 17.222 ± 0.0011 Å
• α: 90°
• β: 92.094 ± 0.002°
• γ: 90°
• Cell volume: 3879.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No