Information card for entry 7704190

Structure parameters

• Formula: C23 H25 Fe N3 O2 S
• Calculated formula: C23 H25 Fe N3 O2 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)CN(C(=O)OC)c1[nH]c2c(ccc(c2)SCCC)n1
• Title of publication: Synthesis, characterization and antiparasitic activity of organometallic derivatives of the anthelmintic drug albendazole.
• Authors of publication: Lin, Yan; Ong, Yih Ching; Keller, Sarah; Karges, Johannes; Bouchene, Rafika; Manoury, Eric; Blacque, Olivier; Müller, Joachim; Anghel, Nicoleta; Hemphill, Andrew; Häberli, Cécile; Taki, Aya C.; Gasser, Robin B.; Cariou, Kevin; Keiser, Jennifer; Gasser, Gilles
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 6616 - 6626
• a: 5.83485 ± 0.00014 Å
• b: 17.7768 ± 0.0006 Å
• c: 20.0446 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.13 ± 0.1 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No