Information card for entry 4103507

Structure parameters

• Common name: (NEt4)2[Fe2(mu-NtBu)(mu-S)Cl2]
• Formula: C20 H49 Cl4 Fe2 N3 S
• Calculated formula: C20 H49 Cl4 Fe2 N3 S
• SMILES: [Fe]12([Fe](Cl)(Cl)(S1)N2C(C)(C)C)(Cl)Cl.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• 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: 9.3855 ± 0.0003 Å
• b: 15.6669 ± 0.0008 Å
• c: 20.7398 ± 0.0011 Å
• α: 90°
• β: 95.827 ± 0.003°
• γ: 90°
• Cell volume: 3033.9 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1618
• Weighted residual factors for significantly intense reflections: 0.1331
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No