Information card for entry 4033719

Structure parameters

• Formula: C24 H26 Fe N O2.5
• Calculated formula: C24 H26 Fe N O2.5
• SMILES: [Fe]12345678([c]9%10[c]4([cH]3[cH]1[cH]2%10)CC[C@@]19N([C@@H](CO)c2ccccc2)C(=O)CC1)[cH]1[cH]6[cH]5[cH]8[cH]71.O
• 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: 8.5891 ± 0.0001 Å
• b: 15.2073 ± 0.0002 Å
• c: 30.365 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3966.19 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No