Information card for entry 4088954

Structure parameters

• Formula: C40 H34 F6 Fe2 N2 O3 S2
• Calculated formula: C40 H34 F6 Fe2 N2 O3 S2
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)CNC(=O)c1ccc(cc1)SC(F)(F)F)COC[c]12[Fe]349%10%11%12%13([c]1([cH]3[cH]4[cH]29)CNC(=O)c1ccc(cc1)SC(F)(F)F)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 10.6747 ± 0.0004 Å
• b: 13.1639 ± 0.0005 Å
• c: 14.6246 ± 0.0006 Å
• α: 108.022 ± 0.003°
• β: 91.905 ± 0.003°
• γ: 103.904 ± 0.003°
• Cell volume: 1884.04 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No