Information card for entry 2243456

Structure parameters

• Chemical name: 2-(Ferrocenylcarbonyl)benzoic acid
• Formula: C18 H14 Fe O3
• Calculated formula: C18 H14 Fe O3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)c1c(cccc1)C(=O)O)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and crystal structures of 2-(ferrocenylcarbonyl)benzoic acid and 3-ferrocenylphthalide
• Authors of publication: Pokharel, Uttam R.; Bergeron, Jonathan T.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1163 - 1167
• a: 17.1332 ± 0.0013 Å
• b: 7.4478 ± 0.0005 Å
• c: 11.0345 ± 0.0008 Å
• α: 90°
• β: 105.758 ± 0.004°
• γ: 90°
• Cell volume: 1355.14 ± 0.17 ų
• Cell temperature: 110 ± 0.5 K
• Ambient diffraction temperature: 110 ± 0.5 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: 0.0469
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes