Information card for entry 4033720

Structure parameters

• Formula: C31 H28 Br Fe N O3
• Calculated formula: C31 H28 Br Fe N O3
• SMILES: Brc1ccc(C(=O)OC[C@H](N2[C@]3([c]45[c]6([Fe]789%10%11%124([cH]5[cH]7[cH]6%11)[cH]4[cH]9[cH]%10[cH]%12[cH]84)CC3)CCC2=O)c2ccccc2)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: 10.0109 ± 0.0004 Å
• b: 10.6354 ± 0.0005 Å
• c: 24.1206 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No