Information card for entry 1574354

Structure parameters

• Formula: C29 H28 Fe O4
• Calculated formula: C29 H28 Fe O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=C(c1ccc(O)cc1)c1ccc(O)cc1)CCC(=O)OCC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Ethyl 4-Ene-4-ferrocenyl-5,5-bis-(4-hydroxyphenyl)-pentanoate
• Authors of publication: Forté, Jérémy; Pigeon, Pascal
• Journal of publication: Molbank
• Year of publication: 2025
• Journal volume: 2025
• Journal issue: 1
• Pages of publication: M1980
• a: 9.5599 ± 0.0003 Å
• b: 11.2459 ± 0.0004 Å
• c: 13.3652 ± 0.0004 Å
• α: 67.299 ± 0.002°
• β: 87.272 ± 0.002°
• γ: 70.734 ± 0.002°
• Cell volume: 1246.08 ± 0.07 ų
• Cell temperature: 199.99 K
• Ambient diffraction temperature: 199.99 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No