Information card for entry 2012495

Structure parameters

• Chemical name: 1-Acetylferrocene-1'-carboxylic acid
• Formula: C13 H12 Fe O3
• Calculated formula: C13 H12 Fe O3
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([c]23C(=O)O)([cH]12)([cH]13)([cH]21)([cH]12)[c]23C(=O)C
• Title of publication: 1'-Acetylferrocene-1-carboxylic acid: an instance of hydrogen bonding in the rare dimeric acid-to-ketone mode
• Authors of publication: Newman, Jacob M.; Papadakis, Markos M.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: m89 - m91
• a: 9.331 ± 0.005 Å
• b: 8.769 ± 0.005 Å
• c: 13.616 ± 0.008 Å
• α: 90°
• β: 92.29 ± 0.016°
• γ: 90°
• Cell volume: 1113.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes