Information card for entry 2011735

Structure parameters

• Common name: Ferrocenylthiophene carboxylic acid
• Chemical name: 2-(Ferrocenyl)thiophene-3-carboxylic acid
• Formula: C15 H12 Fe O2 S
• Calculated formula: C15 H12 Fe O2 S
• Title of publication: Intermolecular O—H···O and C—H···π(C~5~H~5~), and intramolecular C—H···O interactions in 2-(ferrocenyl)thiophene-3-carboxylic acid
• Authors of publication: Gallagher, John F.; Hudson, Richard D. A.; Manning, A. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 28 - 30
• a: 12.7108 ± 0.0008 Å
• b: 7.4801 ± 0.0006 Å
• c: 14.2397 ± 0.0009 Å
• α: 90°
• β: 110.542 ± 0.005°
• γ: 90°
• Cell volume: 1267.8 ± 0.16 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes