Information card for entry 4111435

Structure parameters

• Formula: C25 H38 F6 N2 Ni P2 Pd S3
• Calculated formula: C25 H38 F6 N2 Ni P2 Pd S3
• SMILES: [Ni]123[S]4[Pd]5(SCC[P]5(c5ccccc5)c5ccccc5)[S]1CC[N]3(CC)CCC[N]2(CC)CC4.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.8976 ± 0.0015 Å
• b: 10.9346 ± 0.0017 Å
• c: 15.043 ± 0.002 Å
• α: 94.906 ± 0.004°
• β: 96.752 ± 0.004°
• γ: 94.115 ± 0.004°
• Cell volume: 1605.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No