Information card for entry 2101422

Structure parameters

• Common name: 1-Ferrocenylethanol
• Chemical name: 1-Ferrocenylethanol
• Formula: C12 H14 Fe O
• Calculated formula: C12 H14 Fe O
• Title of publication: Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol
• Authors of publication: Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 110 - 121
• a: 23.3334 ± 0.0018 Å
• b: 23.3334 ± 0.0018 Å
• c: 7.7186 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4202.4 ± 0.8 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.049
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.029
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No