Information card for entry 7040806

Structure parameters

• Formula: C15 H16 Fe N2 O2
• Calculated formula: C15 H16 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NC(C#N)(C)CO)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 11.507 ± 0.0006 Å
• b: 10.0116 ± 0.0006 Å
• c: 12.1955 ± 0.0006 Å
• α: 90°
• β: 104.607 ± 0.005°
• γ: 90°
• Cell volume: 1359.55 ± 0.13 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No