Information card for entry 4108108

Structure parameters

• Formula: C44 H80 Fe4 N8 S4
• Calculated formula: C44 H80 Fe4 N8 S4
• SMILES: [Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]37)([S]5%10)([S]9%11)=C1N(C(C)C)C(C)=C(C)N1C(C)C)([S]48)=C1N(C(C)C)C(=C(C)N1C(C)C)C)=C1N(C(C)C)C(=C(C)N1C(C)C)C)=C1N(C(C)C)C(=C(C)N1C(C)C)C
• Title of publication: Stabilization of Fully Reduced Iron-Sulfur Clusters by Carbene Ligation: The [FenSn]0 Oxidation Levels (n= 4, 8)
• Authors of publication: Liang Deng; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9878 - 9886
• a: 14.47 ± 0.002 Å
• b: 20.703 ± 0.004 Å
• c: 18.767 ± 0.003 Å
• α: 90°
• β: 96.635 ± 0.002°
• γ: 90°
• Cell volume: 5584.4 ± 1.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No