Information card for entry 7120521

Structure parameters

• Chemical name: L-RaPr2/Co(ClO4)2?6H2O complex
• Formula: C51 H80 Cl2 Co N4 O14
• Calculated formula: C51 H80 Cl2 Co N4 O14
• SMILES: [Co]123([O]=N4([C@H]5CCC[C@H]5C[C@H]4C(=[O]1)Nc1c(cccc1C(C)C)C(C)C)CCCN1(=[O]2)[C@H]2CCC[C@H]2C[C@H]1C(=[O]3)Nc1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Chiral Cobalt(II) Complex Catalyzed Friedel-Crafts-Aromatization for Synthesis of Axially Chiral Biaryldiols
• Authors of publication: Xu, Chaoran; Zheng, Haifeng; Hu, Bowen; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.6288 ± 0.0008 Å
• b: 16.6036 ± 0.0007 Å
• c: 13.9577 ± 0.0008 Å
• α: 90°
• β: 90.375 ± 0.005°
• γ: 90°
• Cell volume: 2926.6 ± 0.3 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No