Information card for entry 4033718

Structure parameters

• Formula: C16 H17 Fe N O
• Calculated formula: C16 H17 Fe N O
• SMILES: [Fe]12345678([c]9%10[cH]1[cH]6[cH]2[c]4%10CCC19NC(=O)CC1)[cH]1[cH]3[cH]5[cH]8[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: 10.9629 ± 0.0007 Å
• b: 21.9497 ± 0.0012 Å
• c: 11.2186 ± 0.0007 Å
• α: 90°
• β: 109.088 ± 0.007°
• γ: 90°
• Cell volume: 2551.1 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No