Information card for entry 7017805

Structure parameters

• Formula: C21 H22 Fe O
• Calculated formula: C21 H22 Fe O
• SMILES: [Fe]12345678([c]9(C(=O)c%10ccc(cc%10)C(C)(C)C)[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Assessing the reactivity of sodium zincate [(TMEDA)Na(TMP)Zn(t)Bu2] towards benzoylferrocene: deprotonative metalation vs. alkylation reactions.
• Authors of publication: Hevia, Eva; Kennedy, Alan R.; McCall, Matthew D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 98 - 103
• a: 10.9164 ± 0.0006 Å
• b: 25.1685 ± 0.0013 Å
• c: 18.334 ± 0.0011 Å
• α: 90°
• β: 91.06 ± 0.005°
• γ: 90°
• Cell volume: 5036.4 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No