Information card for entry 4332472

Structure parameters

• Formula: C39 H91 Fe8 K4 N21 O21 S6
• Calculated formula: C39 H91 Fe8 K4 N21 O21 S6
• SMILES: [Fe]12345([Fe]6789([Fe]%10%11%12%13([Fe]%14%15%16%17([Fe]%18%19%20%21([Fe]%22%231([Fe]6%14(S%15%19%22)(S37%23)(S8%11%16)N=O)(S4%20[Fe]2%10%18(S%12%17%21)(N=O)S59%13)N=O)N=O)N=O)N=O)N=O)N=O.[K+].[K+].[K+].[K+].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Synthesis and Reactivity of a New Octanuclear Iron−Sulfur Nitrosyl Cluster
• Authors of publication: Kalyvas, Harris; Coucouvanis, Dimitri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8462 - 8464
• a: 12.121 Å
• b: 15.585 Å
• c: 22.218 Å
• α: 88.52°
• β: 85.21°
• γ: 68.15°
• Cell volume: 3881.93 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No