Information card for entry 4077572

Structure parameters

• Common name: Compound 3
• Chemical name: N',N'-Dimethylhydrazono-1-(1,3-dithiolane-2-yliden)propanone
• Formula: C8 H12 N2 O S2
• Calculated formula: C8 H12 N2 O S2
• SMILES: S1/C(=C\C(=O)/C=N/N(C)C)SCC1
• 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: 8.335 ± 0.001 Å
• b: 11.94 ± 0.001 Å
• c: 11.324 ± 0.003 Å
• α: 90°
• β: 110.43 ± 0.01°
• γ: 90°
• Cell volume: 1056.1 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No