Information card for entry 4033714

Structure parameters

• Formula: C23 H23 Fe N O
• Calculated formula: C23 H23 Fe N O
• SMILES: [Fe]12345678([c]9%10[c]2(C2(N(C(=O)CC2)Cc2ccccc2)CC9)[cH]1[cH]8[cH]6%10)[cH]1[cH]3[cH]4[cH]5[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: 13.1271 ± 0.0006 Å
• b: 14.1243 ± 0.0005 Å
• c: 9.6969 ± 0.0004 Å
• α: 90°
• β: 96.527 ± 0.004°
• γ: 90°
• Cell volume: 1786.26 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No