Information card for entry 7028090

Structure parameters

• Common name: 1-ferrocenylethanol
• Formula: C12 H14 Fe O
• Calculated formula: C12 H14 Fe O
• SMILES: [cH]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[c]2([cH]9[cH]38)C(O)C
• 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: 23.132 ± 0.002 Å
• b: 23.132 ± 0.002 Å
• c: 7.572 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4051.7 ± 0.7 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for all reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0537
• Goodness-of-fit parameter for all reflections: 0.981
• Goodness-of-fit parameter for significantly intense reflections: 0.988
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No