Information card for entry 4077576

Structure parameters

• Common name: Compound 9
• Chemical name: Hexacarbonyl-μN,σO,σC-[N',N'-Dimethylhydrazono-1-(1,3-dithiolane-2-yliden) propanone]diiron(0)
• Formula: C14 H12 Fe2 N2 O7 S2
• Calculated formula: C14 H12 Fe2 N2 O7 S2
• SMILES: [Fe]12([Fe]3([O]=C(C=C4SCCS4)[CH]2=[N]13N(C)C)(C#[O])(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: 16.072 ± 0.006 Å
• b: 9.68 ± 0.002 Å
• c: 13.174 ± 0.003 Å
• α: 90°
• β: 107 ± 0.02°
• γ: 90°
• Cell volume: 1960 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1191
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No