Information card for entry 1550293

Structure parameters

• Formula: C20 H17 Br N2 Ni O
• Calculated formula: C20 H17 Br N2 Ni O
• SMILES: Br[Ni]1([n]2cccc3ccc4ccc[n]1c4c23)c1c(cc(OC)cc1)C
• Title of publication: Nickel-catalyzed Cyanation of Aryl Halides and Triflates Using Acetonitrile via the C—CN Bond Cleavage Assisted by 1,4-Bis(trimethylsilyl)-2,3,5,6-tetramethyl-1,4-dihydropyrazine
• Authors of publication: Ueda, Yohei; Tsujimoto, Nagataka; Yurino, Taiga; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.964 ± 0.013 Å
• b: 20.02 ± 0.02 Å
• c: 7.423 ± 0.011 Å
• α: 90°
• β: 90.11 ± 0.04°
• γ: 90°
• Cell volume: 1778 ± 4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No