Information card for entry 4067430

Structure parameters

• Formula: C21 H12 Fe4 O16 S4
• Calculated formula: C21 H12 Fe4 O16 S4
• SMILES: [Fe]12([Fe]3([S]1CC(OC(=O)CC(=O)OC1C[S]4[Fe]5([Fe]4([S]5C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Reactions Starting from Diiron Propanedithiolate [(μ-SCH2)2CH(OH)]Fe2(CO)6Leading to Malonyl-, PPh3-, and [60]Fullerene-Containing Compounds Relevant to the Active Site of FeFe-Hydrogenases
• Authors of publication: Song, Li-Cheng; Liu, Xu-Feng; Ming, Jiang-Bo; Ge, Jian-Hua; Xie, Zhao-Jun; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 610
• a: 9.371 ± 0.0016 Å
• b: 12.755 ± 0.002 Å
• c: 14.676 ± 0.003 Å
• α: 72.226 ± 0.011°
• β: 72.158 ± 0.01°
• γ: 66.825 ± 0.009°
• Cell volume: 1500.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No