Information card for entry 4033717

Structure parameters

• Formula: C24 H25 Fe N O
• Calculated formula: C24 H25 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[c]12[c]4([cH]39)CC[C@]21N1[C@@H](OC[C@H]1c1ccccc1)CC2)[cH]1[cH]6[cH]5[cH]7[cH]81
• 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: 9.1397 ± 0.0002 Å
• b: 18.9143 ± 0.0005 Å
• c: 10.8778 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1880.46 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No