Information card for entry 4117796

Structure parameters

• Formula: C68 H139 B2 Fe6 N19 O4.5 S6 Se5 W2
• Calculated formula: C68 H139 B2 Fe6 N19 O4.5 S6 Se5 W2
• SMILES: [W]1234567([Fe]89%10%11%12%13[Se]%14%15%16%17[Fe]%1819([SeH])([Fe]12%10%14([Se][Fe]29%10%14%151[W]1%15%19%20%21%22([Fe]%23%162([SeH])([Fe]%11%1791([Se]8)([S]%15%23)[S]%14%20)[S]%10%19)[n]1n(c(cc1C)C)[BH](n1[n]%21c(C)cc1C)n1[n]%22c(C)cc1C)([S]4%18)[S]5%13)[S]3%12)[n]1n(c(C)cc1C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C.[N+](CC)(CC)(CC)CC.O(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(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: 16.21 ± 0.002 Å
• b: 16.571 ± 0.003 Å
• c: 21.42 ± 0.004 Å
• α: 75.838 ± 0.005°
• β: 87.466 ± 0.005°
• γ: 66.487 ± 0.003°
• Cell volume: 5106.4 ± 1.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No