Information card for entry 4081560

Structure parameters

• Formula: C15 H20 Fe N2 O5
• Calculated formula: C15 H20 Fe N2 O5
• SMILES: OC.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)NC(=O)OC)[c]1([cH]8[cH]7[cH]6[cH]51)NC(=O)OC
• Title of publication: Large-Scale Preparation of 1,1′-Ferrocenedicarboxylic Acid, a Key Compound for the Synthesis of 1,1′-Disubstituted Ferrocene Derivatives
• Authors of publication: Petrov, Alex R.; Jess, Kristof; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5946
• a: 11.2801 ± 0.0008 Å
• b: 13.1742 ± 0.0008 Å
• c: 12.0254 ± 0.001 Å
• α: 90°
• β: 117.54 ± 0.01°
• γ: 90°
• Cell volume: 1584.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No