Information card for entry 4072701

Structure parameters

• Formula: C12 H11 Fe I O
• Calculated formula: C12 H11 Fe I O
• SMILES: [Fe]12345678([c]9([c]1(I)[cH]2[cH]3[cH]49)C(=O)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: New Ortho-Directing Group for Lithiation: Use of a Methoxy−Imino Auxiliary for the Synthesis of Chiral Ortho-Substituted Acetyl- and Propionylferrocenes
• Authors of publication: Ferber, Benoit; Top, Siden; Herson, Patrick; Jaouen, Gérard
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1686
• a: 7.8258 ± 0.0004 Å
• b: 8.8461 ± 0.0002 Å
• c: 17.3835 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.42 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0745
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0514
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No