Information card for entry 2013283

Structure parameters

• Common name: dimethyl ferrocene-1,1'-dicarboxylate
• Chemical name: dimethyl ferrocene-1,1'-dicarboxylate
• Formula: C14 H14 Fe O4
• Calculated formula: C14 H14 Fe O4
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([c]23C(=O)OC)([cH]12)([cH]13)([cH]21)([cH]12)[c]23C(=O)OC
• Title of publication: Ferrocene compounds. XXXVIII. Dimethyl ferrocene-1,1'-dicarboxylate
• Authors of publication: Cetina, Mario; Jukić, Marijana; Rapić, Vladimir; Golobič, Amalija
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: m212 - m214
• a: 32.7581 ± 0.001 Å
• b: 5.9616 ± 0.0002 Å
• c: 13.3424 ± 0.0005 Å
• α: 90°
• β: 104.285 ± 0.0013°
• γ: 90°
• Cell volume: 2525.08 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes