Information card for entry 7712906

Structure parameters

• Formula: C63 H87 B2 Fe3 N13 S3 Si W
• Calculated formula: C63 H87 B2 Fe3 N13 S3 Si W
• SMILES: [W]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]39)([S]5%12)([N]%11%13[Si](C)(C)C)=C1N(C(=C(N1C)C)C)C)([S]4%10)=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C)[n]1n(c(cc1C)C)[BH](n1[n]7c(C)cc1C)n1[n]6c(cc1C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 19.87 ± 0.14 Å
• b: 31.7 ± 0.09 Å
• c: 25.83 ± 0.09 Å
• α: 90°
• β: 109.78 ± 0.05°
• γ: 90°
• Cell volume: 15310 ± 13 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: 0.1053
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No