Information card for entry 4331178

Structure parameters

• Common name: (Et4N)2[Fe4(mu3-NtBu)2(mu3-S)2Cl4]
• Chemical name: (Et4N)2[Fe4(mu3-NtBu)2(mu3-S)2Cl4]
• Formula: C24 H58 Cl4 Fe4 N4 S2
• Calculated formula: C24 H58 Cl4 Fe4 N4 S2
• 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: 17.8185 ± 0.0012 Å
• b: 11.3121 ± 0.0007 Å
• c: 22.1301 ± 0.0014 Å
• α: 90°
• β: 108.795 ± 0.001°
• γ: 90°
• Cell volume: 4222.8 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No