Information card for entry 4078755

Structure parameters

• Formula: C25 H19 F6 Fe N O3
• Calculated formula: C25 H19 F6 Fe N O3
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Oc1cc(C(F)(F)F)nc2c(cccc12)C(F)(F)F)C1OCCCO1
• Title of publication: Modular Synthesis of 1,2- and 1,1′-Disubstituted Ferrocenyl Carbohydrate Chloroquine and Mefloquine Conjugates as Potential Antimalarial Agents
• Authors of publication: Herrmann, Christoph; Salas, Paloma F.; Patrick, Brian O.; Kock, Carmen de; Smith, Peter J.; Adam, Michael J.; Orvig, Chris
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5748
• a: 10.5639 ± 0.0002 Å
• b: 15.183 ± 0.0003 Å
• c: 13.6404 ± 0.0003 Å
• α: 90°
• β: 97.504 ± 0.001°
• γ: 90°
• Cell volume: 2169.07 ± 0.08 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No