Information card for entry 2009788

Structure parameters

• Common name: 1-Ferrocenyl-2,2-methylpropan-1-ol
• Chemical name: 1-Ferrocenyl-2,2-methylpropan-1-ol #93-28cg C~5~H~5~-Fe-C~5~H~4~-CH(OH)-t-Bu
• Formula: C15 H20 Fe O
• Calculated formula: C15 H20 Fe O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(C(C)(C)C)O)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Hydrogen bonding in ferrocene derivatives: structures of 1-ferrocenyl-2,2-dimethylpropan-1-ol and 2,2'-(1,1'-ferrocenediyl)di(propan-2-ol)
• Authors of publication: Li, Yiwei; Ferguson, George; Glidewell, Christopher; Zakaria, Choudhury M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 857 - 861
• a: 5.9826 ± 0.0009 Å
• b: 10.1528 ± 0.0007 Å
• c: 21.785 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.2 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Diffraction radiation wavelength: 0.71067 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No