Information card for entry 4322895

Structure parameters

• Formula: C28 H60 Fe6 N6 O2 S9
• Calculated formula: C28 H60 Fe6 N6 O2 S9
• SMILES: [Fe]1234[S]5[Fe]6789[Fe]%10%11([Fe]%12%13%14([Fe]%157([S]7[Fe]%16%17([S]%12CC[N]%16(CCC[N]%17(CC7)CC)CC)[S]%13%15)(S6)[S]8%10%14)S%11)([S]3CC[N]1(CCC[N]2(CC5)CC)CC)[S]49.O=CN(C)C.O=CN(C)C
• Title of publication: Synthesis and Characterization of Neutral Hexanuclear Iron Sulfur Clusters Containing Stair-like [Fe6(μ3-S)4(μ2-SR)4] and Nest-like [Fe6(μ3-S)2(μ2-S)2(μ4-S)(μ2-SR)4] Core Structures
• Authors of publication: Frank Osterloh; Wolfgang Saak; Siegfried Pohl; Monika Kroeckel; Christian Meier; Alfred X. Trautwein
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3581 - 3587
• a: 9.409 ± 0.001 Å
• b: 10.86 ± 0.001 Å
• c: 23.815 ± 0.002 Å
• α: 101.81 ± 0.01°
• β: 91.94 ± 0.01°
• γ: 97.01 ± 0.01°
• Cell volume: 2359.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.1122
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No