Information card for entry 4078714

Structure parameters

• Formula: C16 H18 Fe O4
• Calculated formula: C16 H18 Fe O4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)OC(=O)C)C1OCCCO1
• Title of publication: 1,1′-Disubstituted Ferrocenyl Carbohydrate Chloroquine Conjugates as Potential Antimalarials
• Authors of publication: Herrmann, Christoph; Salas, Paloma F.; Cawthray, Jacqueline F.; de Kock, Carmen; Patrick, Brian O.; 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: 5736
• a: 5.948 ± 0.0002 Å
• b: 9.7074 ± 0.0003 Å
• c: 24.3424 ± 0.0008 Å
• α: 90°
• β: 94.119 ± 0.002°
• γ: 90°
• Cell volume: 1401.89 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No