Information card for entry 2003893

Structure parameters

• Chemical name: 1,1'-Dimethylferrocene
• Formula: C12 H14 Fe
• Calculated formula: C12 H14 Fe
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C)[c]1([cH]8[cH]7[cH]6[cH]51)C
• Title of publication: 1,1'-Bis(trimethylsilyl)ferrocenium Tetrachloroaluminate(1‒), 1,1'-Bis(trimethylsilyl)ferrocene and 1,1'-Dimethylferrocene
• Authors of publication: Foucher, D. A.; Honeyman, C. H.; Lough, A. J.; Manners, I.; Nelson, J. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1795 - 1799
• a: 12.19 ± 0.002 Å
• b: 7.466 ± 0.002 Å
• c: 10.839 ± 0.002 Å
• α: 90°
• β: 103.25 ± 0.03°
• γ: 90°
• Cell volume: 960.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0523
• Goodness-of-fit parameter for significantly intense reflections: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No