Information card for entry 4077574

Structure parameters

• Common name: Compound 6
• Chemical name: Pentacarbonyl-μS,μC,σO,σS-[4-phenyl-1-(2-sulfanylethylthio)-3(E)-butenone] diiron(0)
• Formula: C18 H12 Fe2 O6 S2
• Calculated formula: C18 H12 Fe2 O6 S2
• SMILES: [Fe]123([Fe]45([S]1CC[S]4C35C=C(O2)/C=C/c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Characterization of Novel Iron(0) Complexes Derived from α,β-Unsaturated-Ketone Analogues with β-Positioned Heteroatoms Containing Covalent and Coordination Bonds
• Authors of publication: Ortega-Jiménez, Fernando; Ortega-Alfaro, M. Carmen; López-Cortés, José G.; Gutiérrez-Pérez, René; Toscano, Rubén A.; Velasco-Ibarra, Luis; Peña-Cabrera, Eduardo; Alvarez-Toledano, Cecilio
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 4127
• a: 8.411 ± 0.001 Å
• b: 17.236 ± 0.002 Å
• c: 14.038 ± 0.003 Å
• α: 90°
• β: 101.05 ± 0.02°
• γ: 90°
• Cell volume: 1997.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No