Information card for entry 4117797

Structure parameters

• Formula: C65 H132 B2 Fe6 N17 O2.5 S9 Se2 W2
• Calculated formula: C65 H132 B2 Fe6 N17 O2.5 S9 Se2 W2
• SMILES: [W]1234567([Fe]89%10%11%12%13[Se]%14%15%16%17[Fe]%1819([S](C)[Fe]19%19%20%16[W]%16%21%22%23%24%25([Fe]%26%11%151([Se]8)([Fe]%179%16(SC)([S]%20%22)[S]%23%26)[S]%19%21)[n]1n(c(C)cc1C)[BH](n1[n]%24c(cc1C)C)n1[n]%25c(cc1C)C)([Fe]2%10%14(SC)([S]4%18)[S]7%13)[S]3%12)[n]1n(c(cc1C)C)[BH](n1[n]5c(cc1C)C)n1[n]6c(cc1C)C.[N+](CC)(CC)(CC)CC.O(CC)CC.[N+](CC)(CC)(CC)CC.CC[N+](CC)(CC)CC.O=CN(C)C.O=CN(C)C
• Title of publication: Selenium as a Structural Surrogate of Sulfur: Template-Assisted Assembly of Five Types of Tungsten-Iron-Sulfur/Selenium Clusters and the Structural Fate of Chalcogenide Reactants
• Authors of publication: Bo Zheng; Xu-Dong Chen; Shao-Liang Zheng; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6479 - 6490
• a: 23.704 ± 0.003 Å
• b: 18.9992 ± 0.0019 Å
• c: 25.383 ± 0.003 Å
• α: 90°
• β: 93.757 ± 0.003°
• γ: 90°
• Cell volume: 11407 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 9
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No