Information card for entry 7117140

Structure parameters

• Formula: C55 H92 B2 F8 N4 Ni O8
• Calculated formula: C55 H92 B2 F8 N4 Ni O8
• Title of publication: Reversal of enantioselective Friedel-Crafts C3-alkylation of pyrrole by slightly tuning the amide units of N,N'-dioxide ligands
• Authors of publication: Yulong Zhang; Na Yang; Xiaohua Liu; Jing Guo; Xiying Zhang; Lili Lin; Changwei Hu; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8432
• a: 16.452 ± 0.0005 Å
• b: 8.8684 ± 0.0003 Å
• c: 22.2394 ± 0.0006 Å
• α: 90°
• β: 110.682 ± 0.003°
• γ: 90°
• Cell volume: 3035.68 ± 0.17 ų
• Cell temperature: 112 ± 3 K
• Ambient diffraction temperature: 112 ± 3 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No