Information card for entry 4087529

Structure parameters

• Formula: C19 H18 Fe2 O7 S
• Calculated formula: C19 H18 Fe2 O7 S
• SMILES: [Fe]12([Fe]([S]1C(C)C)([O]=C2c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Palladium-Catalyzed Reactions of [Et3NH]+Salts of [(μ-RS)(μ-CO)Fe2(CO)6]−Anions with Iodo-Aromatic Compounds To Give the Corresponding Butterfly μ-Acyl Fe/S Cluster Complexes
• Authors of publication: Song, Li-Cheng; Tan, Hao; Zhu, An-Guo; Hu, Yuan-Yuan; Chen, Hao
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1730
• a: 8.5137 ± 0.0017 Å
• b: 34.78 ± 0.007 Å
• c: 14.863 ± 0.003 Å
• α: 90°
• β: 105.2 ± 0.03°
• γ: 90°
• Cell volume: 4247.1 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No