Information card for entry 4067431

Structure parameters

• Formula: C26 H21 Fe2 O6 P S2
• Calculated formula: C26 H21 Fe2 O6 P S2
• SMILES: [Fe]12([Fe]3([S]1CC(O)C[S]23)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(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: 9.2085 ± 0.0018 Å
• b: 17.506 ± 0.004 Å
• c: 16.61 ± 0.003 Å
• α: 90°
• β: 102.28 ± 0.03°
• γ: 90°
• Cell volume: 2616.3 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No