Information card for entry 4103509

Structure parameters

• Common name: (Et4N)[Fe4(mu3-NtBu)3(mu3-S)Cl4]
• Chemical name: (Et4N)[Fe4(mu3-NtBu)3(mu3-S)Cl4]
• Formula: C20 H47 Cl4 Fe4 N4 S
• Calculated formula: C20 H47 Cl4 Fe4 N4 S
• Title of publication: Selective Syntheses of Iron-Imide-Sulfide Cubanes, Including a Partial Representation of the Fe-S-X Environment in the FeMo Cofactor
• Authors of publication: Xu-Dong Chen; Jeremiah S. Duncan; Atul K. Verma; Sonny C. Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15884 - 15886
• a: 23.4155 ± 0.001 Å
• b: 20.7305 ± 0.0009 Å
• c: 17.8411 ± 0.0013 Å
• α: 90°
• β: 130.166 ± 0.001°
• γ: 90°
• Cell volume: 6618 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No