Information card for entry 4331176

Structure parameters

• Common name: Fe2(mu-NHtBu)(mu-Se)[N(TMS)2]2
• Chemical name: Fe2(mu-NHtBu)(mu-Se)[N(TMS)2]2
• Formula: C20 H56 Fe2 N4 Se Si4
• Calculated formula: C20 H56 Fe2 N4 Se Si4
• SMILES: [Se]1[Fe]23([Fe]1([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: 16.4943 ± 0.0006 Å
• b: 9.0935 ± 0.0003 Å
• c: 23.5967 ± 0.0008 Å
• α: 90°
• β: 101.631 ± 0.001°
• γ: 90°
• Cell volume: 3466.6 ± 0.2 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: 0.0442
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No