Information card for entry 4066648

Structure parameters

• Formula: C62 H66 Cl2 N8 P4 Pd2 S2
• Calculated formula: C62 H66 Cl2 N8 P4 Pd2 S2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)[Pd]23C(N(C)C)=[S][Pd](C(N(C)C)=[S]3)([P](c3ccccc3)(N[P]2(c2ccccc2)c2ccccc2)c2ccccc2)[P](N1)(c1ccccc1)c1ccccc1.N#CC.N#CC.[Cl-].N#CC.N#CC.[Cl-]
• Title of publication: Thiocarbarmoyl-Assisted Formation of a New Type of α- and β-Isomer Paddlewheel Pd24+Compounds. Synthesis, Characterization, and Crystal Structures of [Pd(η1-SCNMe2)(η2-Tp)(PPh3)], [Pd2(μ-Hdppa)2(μ-SCNMe2)2][Cl]2, [Pd2(μ-dppa)2(μ-SCNMe2)2], and [Pd{η2-S2P(OEt)2}]2(μ-dppa)(μ-SCNMe2)
• Authors of publication: Yih, Kuang-Hway; Lee, Gene-Hsiang
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 15
• Pages of publication: 3397
• a: 13.6065 ± 0.0001 Å
• b: 17.0851 ± 0.0002 Å
• c: 13.9854 ± 0.0002 Å
• α: 90°
• β: 104.517 ± 0.0005°
• γ: 90°
• Cell volume: 3147.37 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No