Information card for entry 4078715

Structure parameters

• Formula: C26 H34 Fe O8
• Calculated formula: C26 H34 Fe O8
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)OC[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(C)(C)O3)OC(C)(C)O1)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: 5.7821 ± 0.0002 Å
• b: 16.7659 ± 0.0007 Å
• c: 25.3783 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460.23 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No