Information card for entry 4033709

Structure parameters

• Formula: C31 H30 Br Fe N O2
• Calculated formula: C31 H30 Br Fe N O2
• SMILES: Brc1ccc(C(=O)OC[C@H](N2[C@]3([c]45[c]6([Fe]789%10%11%124([cH]6[cH]7[cH]58)[cH]4[cH]9[cH]%11[cH]%12[cH]%104)CC3)CCC2)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: 9.7648 ± 0.0004 Å
• b: 9.8776 ± 0.001 Å
• c: 26.8081 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2585.7 ± 0.3 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: 0.049
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No