Information card for entry 4131890

Structure parameters

• Formula: C88 H142 N8 Ni2 O12
• Calculated formula: C88 H142 N8 Ni2 O12
• SMILES: [Ni]123([O]=C(Nc4c(C(C)C)cccc4C(C)C)[C@H]4N(=[O]1)(CCCC4)CCN1(=[O]2)CCCC[C@H]1C(=[O]3)Nc1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[OH2].[Ni]123([O]=C(Nc4c(cccc4C(C)C)C(C)C)[C@H]4N(=[O]1)(CCN1(=[O]2)[C@H](C(=[O]3)Nc2c(C(C)C)cccc2C(C)C)CCCC1)CCCC4)([O]1CCCC1)[O]1CCCC1
• Title of publication: Chiral Nickel(II) Complex Catalyzed Enantioselective Doyle-Kirmse Reaction of α-Diazo Pyrazoleamides.
• Authors of publication: Lin, Xiaobin; Tang, Yu; Yang, Wei; Tan, Fei; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 9
• Pages of publication: 3299 - 3305
• a: 10.9543 ± 0.0002 Å
• b: 23.5971 ± 0.0006 Å
• c: 20.4838 ± 0.0006 Å
• α: 90°
• β: 95.962 ± 0.002°
• γ: 90°
• Cell volume: 5266.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No