Information card for entry 4078756

Structure parameters

• Formula: C22 H13 F6 Fe N O2
• Calculated formula: C22 H13 F6 Fe N O2
• 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)C=O
• 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: 7.6745 ± 0.0004 Å
• b: 10.6388 ± 0.0004 Å
• c: 23.4651 ± 0.0009 Å
• α: 90°
• β: 95.058 ± 0.002°
• γ: 90°
• Cell volume: 1908.41 ± 0.14 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 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: 0.0757
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No