Information card for entry 4033713

Structure parameters

• Formula: C16 H18 Fe O3
• Calculated formula: C16 H18 Fe O3
• SMILES: [Fe]12345678([c]9([cH]2[cH]8[cH]5[cH]19)CCC(=O)CCC(=O)O)[cH]1[cH]4[cH]6[cH]3[cH]71
• Title of publication: Simultaneous Construction of Planar and Central Chiralities as Well as Unprecedented Axial Chirality on and around a Ferrocene Backbone.
• Authors of publication: Li, Hongjie; Jia, Peijing; Qian, Naixin; Li, Shasha; Jiao, Peng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2817 - 2828
• a: 7.423 ± 0.0005 Å
• b: 7.6677 ± 0.0006 Å
• c: 12.3124 ± 0.0008 Å
• α: 87.783 ± 0.006°
• β: 86.443 ± 0.006°
• γ: 86.723 ± 0.006°
• Cell volume: 697.86 ± 0.09 ų
• Cell temperature: 100.1 ± 0.5 K
• Ambient diffraction temperature: 100.1 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No