Information card for entry 4077573

Structure parameters

• Common name: Compound 5
• Chemical name: Tricarbonyl-η^4^-[4-phenyl-1-(1,3-dithiolane-2-yliden)-3(E)-butenone]iron(0)
• Formula: C16 H12 Fe O4 S2
• Calculated formula: C16 H12 Fe O4 S2
• SMILES: [Fe]123([O]=[C]1(C=C1SCCS1)[CH]2=[CH]3c1ccccc1)(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: 7.416 ± 0.002 Å
• b: 10.182 ± 0.003 Å
• c: 11.486 ± 0.004 Å
• α: 75.62 ± 0.02°
• β: 87.7 ± 0.02°
• γ: 80.13 ± 0.02°
• Cell volume: 827.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No