Information card for entry 4316080

Structure parameters

• Common name: [Na(THF)2]2{Fe4(mu3-S)4[N(TMS)2]4}
• Chemical name: [Na(THF)2]2{Fe4(mu3-S)4[N(TMS)2]4}
• Formula: C40 H104 Fe4 N4 Na2 O4 S4 Si8
• Calculated formula: C40 H104 Fe4 N4 Na2 O4 S4 Si8
• SMILES: C[Si](C)([N]1([Fe]23[S]4([Fe]5(N([Si](C)(C)C)[Si](C)(C)C)[S]2[Fe]26[S]3[Fe]4([S]52[Na]([O]2CCCC2)([O]2CCCC2)[N]6([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Na]1([O]1CCCC1)[O]1CCCC1)[Si](C)(C)C)C
• Title of publication: [Fe4S4]q Cubane Clusters (q= 4+, 3+, 2+) with Terminal Amide Ligands
• Authors of publication: Christopher R. Sharp; Jeremiah S. Duncan; Sonny C. Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6697 - 6705
• a: 24.1957 ± 0.0006 Å
• b: 11.7829 ± 0.0004 Å
• c: 24.7025 ± 0.0009 Å
• α: 90°
• β: 96.766 ± 0.0018°
• γ: 90°
• Cell volume: 6993.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No