Information card for entry 1544970

Structure parameters

• Formula: C20 H19 Fe N S2
• Calculated formula: C20 H19 Fe N S2
• SMILES: [Fe]12345678([c]9(C%10SC[C@@H](N=%10)C)[c]1(Sc1ccccc1)[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Chiral bidentate [N,S]-ferrocene ligands based on a thiazoline framework. Synthesis and use in palladium-catalyzed asymmetric allylic alkylation.
• Authors of publication: Sánchez-Rodríguez, E P; Hochberger-Roa, F; Corona-Sánchez, R; Barquera-Lozada, J E; Toscano, R. A.; Urrutigoïty, M; Gouygou, M.; Ortega-Alfaro, M C; López-Cortés, J G
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 1510 - 1519
• a: 10.9404 ± 0.0002 Å
• b: 10.9404 ± 0.0002 Å
• c: 13.0885 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1356.71 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No