Information card for entry 7028088

Structure parameters

• Common name: 1-ferrocenylethyl benzoate
• Formula: C19 H18 Fe O2
• Calculated formula: C19 H18 Fe O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(OC(=O)c1ccccc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Influence of the ferrocene substituent on C‒O bonds at the α position. Results from low-temperature X-ray structural studies
• Authors of publication: R. Pool, Brett; Sun, Chee-Chung; M. White, Jonathan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 8
• Pages of publication: 1269
• a: 9.415 ± 0.002 Å
• b: 19.39 ± 0.004 Å
• c: 8.845 ± 0.003 Å
• α: 90°
• β: 109.87 ± 0.02°
• γ: 90°
• Cell volume: 1518.6 ± 0.7 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0514
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No