Information card for entry 4316079

Structure parameters

• Common name: [Na(THF)2]{Fe4(mu3-S)4[N(TMS)2]4}
• Chemical name: [Na(THF)2]{Fe4(mu3-S)4[N(TMS)2]4}
• Formula: C32 H88 Fe4 N4 Na O2 S4 Si8
• Calculated formula: C32 H88 Fe4 N4 Na O2 S4 Si8
• SMILES: [Fe]123456[Fe]789%10(N([Si](C)(C)C)[Si](C)(C)C)[Fe]%11%121([S]6%10)(N([Si](C)(C)C)[Si](C)(C)C)[Fe]28([S]59)([S]7%11)(N([Si](C)(C)C)[Si](C)(C)C)[S]4%12[Na]([N]3([Si](C)(C)C)[Si](C)(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 12.3146 ± 0.0005 Å
• b: 21.7116 ± 0.0008 Å
• c: 22.7562 ± 0.001 Å
• α: 90°
• β: 96.605 ± 0.0013°
• γ: 90°
• Cell volume: 6043.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No