Information card for entry 4117794

Structure parameters

• Formula: C57 H87 B2 Fe3 N6 P3 S3 Se W
• Calculated formula: C57 H87 B2 Fe3 N6 P3 S3 Se W
• SMILES: [W]1234567([Fe]89%10%11([Se]%12[Fe]%1318([Fe]29%12([S]4%13)([S]5%11)[P](CC)(CC)CC)([S]3%10)[P](CC)(CC)CC)[P](CC)(CC)CC)[n]1n(c(cc1C)C)[BH](n1[n]6c(C)cc1C)n1[n]7c(C)cc1C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.5364 ± 0.0009 Å
• b: 15.3524 ± 0.0012 Å
• c: 35.917 ± 0.003 Å
• α: 90°
• β: 92.642 ± 0.001°
• γ: 90°
• Cell volume: 6354.5 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No