Information card for entry 1550910

Structure parameters

• Chemical name: (bpy)Ni(CH2CF3)2
• Formula: C18 H12 F6 N2 Ni O
• Calculated formula: C18 H12 F6 N2 Ni O
• SMILES: [Ni]1([n]2ccccc2c2[n]1cccc2)(CC(F)(F)F)CC(F)(F)F.O1CCCC1
• Title of publication: Exploiting the Trifluoroethyl Group as a Precatalyst Ligand in Nickel-catalyzed Suzuki-type Alkylations
• Authors of publication: Yang, Yi; Zhou, Qinghai; Cai, Junjie; Xue, Teng; Liu, Yingle; Jiang, Yan; Su, Yumei; Chung, Lung Wa; Vicic, David A.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.5603 ± 0.0009 Å
• b: 14.7597 ± 0.0009 Å
• c: 8.596 ± 0.0005 Å
• α: 90°
• β: 90.143 ± 0.002°
• γ: 90°
• Cell volume: 1847.32 ± 0.19 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No