Information card for entry 4331175

Structure parameters

• Common name: Fe2(mu-NHtBu)(mu-S)[N(TMS)2]2
• Formula: C20 H56 Fe2 N4 S Si4
• Calculated formula: C20 H56 Fe2 N4 S Si4
• SMILES: [Fe]123([Fe](S1)([NH]2C(C)(C)C)([NH]3C(C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Iron-Amide-Sulfide and Iron-Imide-Sulfide Clusters: Heteroligated Core Environments Relevant to the Nitrogenase FeMo Cofactor
• Authors of publication: Xu-Dong Chen; Wei Zhang; Jeremiah S. Duncan; Sonny C. Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12891 - 12904
• a: 16.4939 ± 0.0008 Å
• b: 9.0249 ± 0.0005 Å
• c: 23.5935 ± 0.0013 Å
• α: 90°
• β: 101.945 ± 0.002°
• γ: 90°
• Cell volume: 3436 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1409
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections: 0.1301
• Weighted residual factors for significantly intense reflections: 0.1053
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No