Information card for entry 4117792

Structure parameters

• Formula: C23 H42 B Cl3 Fe3 N7 S3 Se W
• Calculated formula: C23 H42 B Cl3 Fe3 N7 S3 Se W
• SMILES: [W]1234567([Fe]89%10%11([Se]%12[Fe]%1318([Fe]29%12([S]4%13)([S]5%11)Cl)(Cl)[S]3%10)Cl)[n]1n(c(cc1C)C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C.[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: 9.8026 ± 0.0015 Å
• b: 33.054 ± 0.006 Å
• c: 11.7328 ± 0.0019 Å
• α: 90°
• β: 111.846 ± 0.003°
• γ: 90°
• Cell volume: 3528.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No