Information card for entry 7040805

Structure parameters

• Formula: C23 H18 F3 Fe N3 O2
• Calculated formula: C23 H18 F3 Fe N3 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NC(C#N)(C)COc1c(ccc(c1)C#N)C(F)(F)F)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Assessment of the nematocidal activity of metallocenyl analogues of monepantel.
• Authors of publication: Hess, Jeannine; Patra, Malay; Jabbar, Abdul; Pierroz, Vanessa; Konatschnig, Sandro; Spingler, Bernhard; Ferrari, Stefano; Gasser, Robin B.; Gasser, Gilles
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17662 - 17671
• a: 9.2568 ± 0.0005 Å
• b: 9.9157 ± 0.0005 Å
• c: 12.7041 ± 0.0004 Å
• α: 80.988 ± 0.004°
• β: 89.238 ± 0.004°
• γ: 67.841 ± 0.005°
• Cell volume: 1065.29 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No