Information card for entry 4083373

Structure parameters

• Formula: C56 H42 Cl16 D4 N2 P2 Pd2
• Calculated formula: C56 H42 Cl16 D4 N2 P2 Pd2
• SMILES: c12cc(ccc1C=[N]([Pd]2([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)CC[N]1=Cc2c([Pd]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)cc(cc2)Cl)Cl.C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H].C(Cl)(Cl)(Cl)[2H]
• Title of publication: A New Family of Doubly Cyclopalladated Diimines. A Remarkable Effect of the Linker between the Metalated Units on Their Cytotoxicity
• Authors of publication: Albert, Joan; Bosque, Ramon; Cadena, Magali; D’Andrea, Lucía; Granell, Jaume; González, Asensio; Quirante, Josefina; Calvis, Carmen; Messeguer, Ramon; Badía, Josefa; Baldomà, Laura; Calvet, Teresa; Font-Bardia, Mercè
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2862
• a: 10.174 ± 0.005 Å
• b: 13.126 ± 0.006 Å
• c: 13.579 ± 0.005 Å
• α: 85.66 ± 0.03°
• β: 83.29 ± 0.02°
• γ: 67.85 ± 0.03°
• Cell volume: 1667.1 ± 1.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No