Information card for entry 4078753

Structure parameters

• Formula: C22 H13 F6 Fe N O2
• Calculated formula: C22 H13 F6 Fe N O2
• SMILES: [c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C=O)Oc1cc(C(F)(F)F)nc2c(cccc12)C(F)(F)F
• 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: 7.8812 ± 0.0007 Å
• b: 10.6659 ± 0.001 Å
• c: 23.064 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938.8 ± 0.3 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 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: 0.0356
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No