Information card for entry 7050839

Structure parameters

• Chemical name: 2,3-{(R,S)-(ferrocene-1,1'-dicarbonyl)}-O-methyl-alpha-D-glucopyranoside
• Formula: C19 H22 Fe O9
• Calculated formula: C19 H22 Fe O9
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(=O)O[C@H]([C@@H](OC(=O)[c]25[cH]6[cH]7[cH]8[cH]92)[C@@H]1O)[C@@H](OC)O[C@@H]1CO.O
• Title of publication: Novel glucose-ferrocenyl derivatives: synthesis and properties
• Authors of publication: Hartinger, Christian G.; Nazarov, Alexey A.; Arion, Vladimir B.; Giester, Gerald; Jakupec, Michael; Galanski, Markus; Keppler, Bernhard K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 671
• a: 5.808 ± 0.001 Å
• b: 10.75 ± 0.002 Å
• c: 14.772 ± 0.003 Å
• α: 90°
• β: 93.44 ± 0.03°
• γ: 90°
• Cell volume: 920.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No