Information card for entry 4108107

Structure parameters

• Formula: C66 H120 Fe8 N12 S8
• Calculated formula: C66 H120 Fe8 N12 S8
• SMILES: C1(N(C(C)C)C(=C(N1C(C)C)C)C)=[Fe]12345[S]6[Fe]789%10%112[Fe]2%1236(=C3N(C(C)C)C(=C(N3C(C)C)C)C)[S]1[Fe]472(=C1N(C(C)C)C(=C(N1C(C)C)C)C)(S59[Fe]12345%11S68[Fe]7893(=C3N(C(C)C)C(=C(N3C(C)C)C)C)[S]2[Fe]2348(=C4N(C(C)C)C(=C(N4C(C)C)C)C)[S]1[Fe]5693(=C1N(C(C)C)C(=C(N1C(C)C)C)C)[S]72)[S]%10%12
• 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: 11.7881 ± 0.0007 Å
• b: 14.1107 ± 0.0008 Å
• c: 15.45 ± 0.0008 Å
• α: 106.468 ± 0.001°
• β: 95.791 ± 0.001°
• γ: 92.206 ± 0.001°
• Cell volume: 2445.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No