Information card for entry 4033716

Structure parameters

• Formula: C24 H26 Fe N O
• Calculated formula: C24 H25 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]6[cH]2[cH]89)[c]12[cH]4[cH]7[cH]5[c]32[C@@]2(N3[C@H](c4ccccc4)CO[C@H]3CC2)CC1
• 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: 9.2338 ± 0.0004 Å
• b: 12.0196 ± 0.0006 Å
• c: 16.6968 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1853.12 ± 0.15 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: 0.0453
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No