Information card for entry 4084524

Structure parameters

• Formula: C16 H18 Fe O
• Calculated formula: C16 H18 Fe O
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C/C(=C/C(=O)C)C
• Title of publication: Gold-Catalyzed C‒H Bond Functionalization of Metallocenes: Synthesis of Densely Functionalized Ferrocene Derivatives
• Authors of publication: López, Enol; Lonzi, Giacomo; López, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 5924
• a: 16.1282 ± 0.0003 Å
• b: 9.6164 ± 0.0002 Å
• c: 8.9291 ± 0.0002 Å
• α: 90°
• β: 98.106 ± 0.001°
• γ: 90°
• Cell volume: 1371.02 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No