Information card for entry 4117789

Structure parameters

• Formula: C25 H45 B Cl2 Fe N8 S3 W
• Calculated formula: C25 H45 B Cl2 Fe N8 S3 W
• SMILES: [W]1234([Fe](S1)(Cl)(S2)Cl)(=S)[n]1n(c(cc1C)C)[BH](n1[n]3c(C)cc1C)n1[n]4c(cc1C)C.[N+](CC)(CC)(CC)CC.N#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: 19.524 ± 0.008 Å
• b: 9.76 ± 0.004 Å
• c: 17.961 ± 0.008 Å
• α: 90°
• β: 92.212 ± 0.006°
• γ: 90°
• Cell volume: 3420 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No