Information card for entry 4078713

Structure parameters

• Formula: C14 H15 Fe I O2
• Calculated formula: C14 H15 Fe I O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)I)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: 5.8929 ± 0.0002 Å
• b: 18.3495 ± 0.0005 Å
• c: 12.4034 ± 0.0003 Å
• α: 90°
• β: 95.514 ± 0.001°
• γ: 90°
• Cell volume: 1335 ± 0.07 ų
• Cell temperature: 103 ± 0.1 K
• Ambient diffraction temperature: 103 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No