Information card for entry 7712900

Structure parameters

• Formula: C29 H60 B Fe3 N8 S6 Si W
• Calculated formula: C29 H60 B Fe3 N8 S6 Si W
• SMILES: [W]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]4%12)([S]5%10)(SC)[N]%11%13[Si](C)(C)C)([S]39)SC)SC)[n]1n(c(cc1C)C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C.[N+](CC)(CC)(CC)CC
• Title of publication: Cubane-type Tungsten-Iron-Sulfur Clusters with Nitrogen Atom in the Core: Terminal Ligand Substitutions and Redox Behaviors
• Authors of publication: Zhang, Hong-Ying; Qiu, Shu-Juan; Yang, Huan-Huan; Wang, Meng-Ting; Yang, Jie; Wang, Han-Bin; Liu, Nai-Hao; Chen, Xu-Dong
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.768 ± 0.016 Å
• b: 11.02 ± 0.03 Å
• c: 21.39 ± 0.04 Å
• α: 77.61 ± 0.15°
• β: 86.91 ± 0.02°
• γ: 79.5 ± 0.04°
• Cell volume: 2437 ± 9 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No