Information card for entry 4066650

Structure parameters

• Formula: C35 H47 N2 O4 P4 Pd2 S5
• Calculated formula: C35 H47 N2 O4 P4 Pd2 S5
• SMILES: [Pd]1([S]=C([Pd]23[S]=P(OCC)(S2)OCC)N(C)C)([S]=P(S1)(OCC)OCC)[P](N[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 18.0723 ± 0.0002 Å
• b: 11.0058 ± 0.0001 Å
• c: 22.5617 ± 0.0003 Å
• α: 90°
• β: 102.98 ± 0.0006°
• γ: 90°
• Cell volume: 4372.85 ± 0.09 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: 0.0788
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No