Information card for entry 4033715

Structure parameters

• Formula: C24 H23 Fe N O
• Calculated formula: C24 H23 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]2[c]21[c]3([cH]59)CC[C@@]12N(C(=O)CC1)C(=C)c1ccccc1)[cH]1[cH]8[cH]4[cH]7[cH]61
• 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: 10.5422 ± 0.0004 Å
• b: 7.9944 ± 0.0002 Å
• c: 11.1408 ± 0.0004 Å
• α: 90°
• β: 91.54 ± 0.003°
• γ: 90°
• Cell volume: 938.59 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No