Information card for entry 2201614

Structure parameters

• Common name: Methyl 3-ferrocenylpropanoate
• Chemical name: Methyl 3-ferrocenylpropanoate
• Formula: C14 H16 Fe O2
• Calculated formula: C14 H16 Fe O2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23CCC(OC)=O
• Title of publication: Methyl 3-ferrocenylpropanoate
• Authors of publication: Mario Cetina; Draginja Mrvoš-Sermek; Marijana Jukić; Vladimir Rapić
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m676 - m678
• a: 29.425 ± 0.009 Å
• b: 6.1454 ± 0.0009 Å
• c: 13.739 ± 0.002 Å
• α: 90°
• β: 96.38 ± 0.01°
• γ: 90°
• Cell volume: 2469 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes