Information card for entry 4117795

Structure parameters

• Formula: C67 H135 B2 Fe6 N19 O3.5 S9 Se2 W2
• Calculated formula: C67 H135 B2 Fe6 N19 O3.5 S9 Se2 W2
• SMILES: [W]1234567([Fe]89%10%11%12%13[Se]%14%15%16%17[Fe]%1819([Fe]12%10%14([Fe]29%10%14%15([W]%15%19%20%21%22%23([Fe]%24%162([Fe]%11%179%15([Se]8)([S]%14%20)[S]%21%24)([S]%10%19)S)[n]2n(c(cc2C)C)[BH](n2[n]%22c(C)cc2C)n2[n]%23c(C)cc2C)S1)([S]4%13)[S]5%18)([S]3%12)S)[n]1n(c(C)cc1C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C.O=CN(C)C.O=CN(C)C.[N+](CC)(CC)(CC)CC.O(CC)CC.N#CC.O=CN(C)C.O=CN(C)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• 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: 23.5402 ± 0.0013 Å
• b: 18.55 ± 0.001 Å
• c: 25.5168 ± 0.0013 Å
• α: 90°
• β: 94.29 ± 0.001°
• γ: 90°
• Cell volume: 11111.2 ± 1 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: 0.066
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No