Information card for entry 4513952

Structure parameters

• Formula: C42 H57 Cl3 N4 Ni O
• Calculated formula: C42 H57 Cl3 N4 Ni O
• SMILES: C1CCCCC1N1C=CN(C1=[Ni](=C1N(C2CCCCC2)C=CN1C1CCCCC1)(C(=O)c1c2c(cccc2)ccc1)Cl)C1CCCCC1.C(Cl)Cl
• Title of publication: Nickel-Catalyzed Decarbonylative Borylation and Silylation of Esters
• Authors of publication: Pu, Xinghui; Hu, Jiefeng; Zhao, Yue; Shi, Zhuangzhi
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6692
• a: 12.7494 ± 0.0012 Å
• b: 28.039 ± 0.003 Å
• c: 11.5771 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4138.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No