Information card for entry 7028087

Structure parameters

• Common name: 1-ferrocenylethyl p-nitrobenzoate
• Formula: C19 H17 Fe N O4
• Calculated formula: C19 H17 Fe N O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(OC(=O)c1ccc(N(=O)=O)cc1)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: 7.325 ± 0.002 Å
• b: 7.281 ± 0.001 Å
• c: 17.488 ± 0.004 Å
• α: 88.76 ± 0.02°
• β: 79.26 ± 0.02°
• γ: 61.31 ± 0.02°
• Cell volume: 801.4 ± 0.4 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No