Information card for entry 4117800

Structure parameters

• Formula: C30 H44 B2 Fe4 N12 S6 Se3 W2
• Calculated formula: C30 H44 B2 Fe4 N12 S6 Se3 W2
• SMILES: [W]123456([Fe]789%10([Se][Fe]%11%12%13%149[W]9%15%16%17([Fe]%18%19%12([Se]7%11[Fe]18%19([Se]%18)(S3)[S]4%10)(S9)[S]%14%15)(S%13)[n]1n([BH](n3[n]%16c(C)cc3C)n3[n]%17c(C)cc3C)c(cc1C)C)S2)[n]1n([BH](n2[n]5c(cc2C)C)n2[n]6c(cc2C)C)c(C)cc1C
• 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: 28.845 ± 0.005 Å
• b: 18.556 ± 0.003 Å
• c: 27.418 ± 0.005 Å
• α: 90°
• β: 111.003 ± 0.002°
• γ: 90°
• Cell volume: 13700 ± 4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No