Information card for entry 2243457

Structure parameters

• Common name: 3-Ferrocenylphthalide
• Chemical name: 3-Ferrocenyl-2-benzofuran-1(3<i>H</i>)-one
• Formula: C18 H14 Fe O2
• Calculated formula: C18 H14 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1OC(=O)c2c1cccc2)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 35.4613 ± 0.0011 Å
• b: 5.6873 ± 0.0002 Å
• c: 13.1523 ± 0.0004 Å
• α: 90°
• β: 100.202 ± 0.0016°
• γ: 90°
• Cell volume: 2610.61 ± 0.15 ų
• Cell temperature: 110 ± 0.5 K
• Ambient diffraction temperature: 110 ± 0.5 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: 0.0541
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes