Information card for entry 4117801

Structure parameters

• Formula: C50.5 H94.5 B2 Fe4 N15.5 O1.5 S6 Se3 W2
• Calculated formula: C50.5 H94.5 B2 Fe4 N15.5 O1.5 S6 Se3 W2
• SMILES: C(C)[N+](CC)(CC)CC.[BH]12n3c(C)cc(C)[n]3[W]3456([n]7c(cc(C)n17)C)([n]1c(cc(C)n21)C)S[Fe]12785[S]3[Fe]3561(S4)[Fe]1469(S[W]%10%11%12%139([n]9c(cc(C)n9[BH](n9c(C)cc(C)[n]%109)n9c(C)cc(C)[n]%119)C)[S]1[Fe]24%13(S%12)([Se]7)[Se]836)[Se]5.C(C)[N+](CC)(CC)CC.C(=O)N(C)C.C(=O)N(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: 20.221 ± 0.011 Å
• b: 20.241 ± 0.012 Å
• c: 21.45 ± 0.013 Å
• α: 89.618 ± 0.008°
• β: 86.912 ± 0.012°
• γ: 64.479 ± 0.009°
• Cell volume: 7910 ± 8 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: 0.1981
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No