Information card for entry 4117817

Structure parameters

• Formula: C72 H156 Pd6 S12
• Calculated formula: C72 H156 Pd6 S12
• SMILES: [Pd]123[S](CCCCCC)[Pd]4([S](CCCCCC)[Pd]5([S](CCCCCC)[Pd]6([S](CCCCCC)[Pd]7([S](CCCCCC)[Pd]([S]7CCCCCC)([S]1CCCCCC)[S]2CCCCCC)[S]6CCCCCC)[S]5CCCCCC)[S]4CCCCCC)[S]3CCCCCC
• Title of publication: Catalytic Adaptive Recognition of Thiol (SH) and Selenol (SeH) Groups Toward Synthesis of Functionalized Vinyl Monomers
• Authors of publication: Valentine P. Ananikov; Nikolay V. Orlov; Sergey S. Zalesskiy; Irina P. Beletskaya; Victor N. Khrustalev; Keiji Morokuma; Djamaladdin G. Musaev
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6637 - 6649
• a: 16.898 ± 0.004 Å
• b: 20.061 ± 0.005 Å
• c: 28.135 ± 0.007 Å
• α: 93.763 ± 0.005°
• β: 100.76 ± 0.005°
• γ: 98.377 ± 0.005°
• Cell volume: 9227 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2447
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No