Information card for entry 4130087

Structure parameters

• Formula: C26 H32 F2 N2 Ni
• Calculated formula: C20 H26 F4 N2 Ni
• SMILES: [Ni]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(C(F)F)C(F)F
• Title of publication: Direct Difluoromethylation of Aryl Halides via Base Metal Catalysis at Room Temperature.
• Authors of publication: Xu, Long; Vicic, David A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2536 - 2539
• a: 8.3717 ± 0.0006 Å
• b: 18.9906 ± 0.0013 Å
• c: 12.6955 ± 0.0009 Å
• α: 90°
• β: 101.361 ± 0.002°
• γ: 90°
• Cell volume: 1978.8 ± 0.2 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No