Information card for entry 7105532

Structure parameters

• Formula: C44 H69 B2 F8 N4 Ni O6
• Calculated formula: C44 H70 B2 F8 N4 Ni O6
• SMILES: [Ni]1234([O]=C(Nc5c(cccc5C(C)C)C(C)C)[C@H]5N(=[O]1)(CCCC5)CCCN1(=[O]2)CCCC[C@H]1C(=[O]3)Nc1c(cccc1C(C)C)C(C)C)[O]1CCC[C@H]1C[OH]4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Highly enantioselective aza-ene-type reaction catalyzed by chiral N,N'-dioxide-nickel(II) complex.
• Authors of publication: Zheng, Ke; Liu, Xiaohua; Zhao, Jiannan; Yang, Yang; Lin, Lili; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3771 - 3773
• a: 12.784 ± 0.003 Å
• b: 13.268 ± 0.003 Å
• c: 34.336 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5824 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No