Information card for entry 4121618

Structure parameters

• Formula: C17 H12 Fe O
• Calculated formula: C17 H12 Fe O
• SMILES: [Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]49c1ccccc1C%10=O)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Enantioselective Synthesis of Planar Chiral Ferrocenes via Pd(0)-Catalyzed Intramolecular Direct C-H Bond Arylation.
• Authors of publication: Gao, De-Wei; Yin, Qin; Gu, Qing; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 4841 - 4844
• a: 10.144 ± 0.0007 Å
• b: 11.1058 ± 0.0009 Å
• c: 34.272 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3861 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.038
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No