Information card for entry 7712902

Structure parameters

• Formula: C44 H66 B Fe3 N8 S6 Si W
• Calculated formula: C44 H66 B Fe3 N8 S6 Si W
• SMILES: [W]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]39)([S]5%12)(Sc1ccccc1)[N]%11%13[Si](C)(C)C)([S]4%10)Sc1ccccc1)Sc1ccccc1)[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: 10.8092 ± 0.0019 Å
• b: 10.8525 ± 0.0019 Å
• c: 46.147 ± 0.008 Å
• α: 90°
• β: 91.938 ± 0.002°
• γ: 90°
• Cell volume: 5410.3 ± 1.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No