Information card for entry 4331180

Structure parameters

• Common name: (Et4N)2[Fe4(mu3-NtBu)(mu3-Se)3Cl4]
• Chemical name: (Et4N)2[Fe4(mu3-NtBu)(mu3-Se)3Cl4]
• Formula: C20 H49 Cl4 Fe4 N3 Se3
• Calculated formula: C20 H49 Cl4 Fe4 N3 Se3
• 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: 11.5384 ± 0.0012 Å
• b: 14.1705 ± 0.0015 Å
• c: 21.395 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3498.2 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No