Information card for entry 4117799

Structure parameters

• Formula: C53.5 H101.5 B2 Fe4 N16.5 O2.5 S9 W2
• Calculated formula: C53.5 H101.5 B2 Fe4 N16.5 O2.5 S9 W2
• SMILES: [W]123456([Fe]789%10([Fe]%11%121([Fe]1%13%14%15([W]%16%17%18%19([Fe]71(S9)(S%10%11%13)(S%16)[S]%14%17)(S%15)[n]1n([BH](n7[n]%18c(cc7C)C)n7[n]%19c(cc7C)C)c(C)cc1C)S%12)([S]38)S4)S2)[n]1n([BH](n2[n]5c(cc2C)C)n2[n]6c(cc2C)C)c(C)cc1C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(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: 20.431 ± 0.006 Å
• b: 10.277 ± 0.003 Å
• c: 37.268 ± 0.011 Å
• α: 90°
• β: 91.281 ± 0.005°
• γ: 90°
• Cell volume: 7823 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No