Information card for entry 4111429

Structure parameters

• Formula: C25 H48 N2 Pd S3
• Calculated formula: C25 H48 N2 Pd S3
• SMILES: [Pd]12(SCc3[n]2c(CS1)ccc3)SCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: On [Fe4S4]2±(μ2-SR)-MII Bridge Formation in the Synthesis of an A-Cluster Analogue of Carbon Monoxide Dehydrogenase/Acetylcoenzyme A Synthase
• Authors of publication: P. Venkateswara Rao; Sumit Bhaduri; Jianfeng Jiang; Daewon Hong; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1933 - 1945
• a: 19.899 ± 0.003 Å
• b: 9.5261 ± 0.0014 Å
• c: 15.329 ± 0.002 Å
• α: 90°
• β: 94.378 ± 0.003°
• γ: 90°
• Cell volume: 2897.3 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No