Information card for entry 4117793

Structure parameters

• Formula: C31 H61 B Fe3 N7 O0.5 S6 Se W
• Calculated formula: C31 H61 B Fe3 N7 O0.5 S6 Se W
• 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: 10.7035 ± 0.0015 Å
• b: 11.7457 ± 0.0016 Å
• c: 20.309 ± 0.003 Å
• α: 90.973 ± 0.002°
• β: 91.723 ± 0.002°
• γ: 110.001 ± 0.002°
• Cell volume: 2397.2 ± 0.6 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: 0.0443
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No