Information card for entry 4088953

Structure parameters

• Formula: C20 H18 F3 Fe N O2 S
• Calculated formula: C20 H18 F3 Fe N O2 S
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)CNC(=O)c1ccc(cc1)SC(F)(F)F)CO)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis, Characterization, and Biological Activity of Ferrocenyl Analogues of the Anthelmintic Drug Monepantel
• Authors of publication: Hess, Jeannine; Patra, Malay; Pierroz, Vanessa; Spingler, Bernhard; Jabbar, Abdul; Ferrari, Stefano; Gasser, Robin B.; Gasser, Gilles
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3369
• a: 12.805 ± 0.0004 Å
• b: 6.916 ± 0.0002 Å
• c: 21.7943 ± 0.0007 Å
• α: 90°
• β: 97.946 ± 0.003°
• γ: 90°
• Cell volume: 1911.56 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No