Information card for entry 7704192

Structure parameters

• Chemical name: to be completed
• Formula: C25 H27 Fe N3 O2 S
• Calculated formula: C25 H27 Fe N3 O2 S
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)/C=C/CN(C(=O)OC)c1nc2c(cc(cc2)SCCC)[nH]1
• 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: 16.3901 ± 0.0005 Å
• b: 5.60261 ± 0.00016 Å
• c: 23.944 ± 0.0006 Å
• α: 90°
• β: 92.292 ± 0.003°
• γ: 90°
• Cell volume: 2196.95 ± 0.11 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• 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: 0.1048
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No