Information card for entry 4132347

Structure parameters

• Formula: C17 H15 Br N2 Ni
• Calculated formula: C17 H15 Br N2 Ni
• SMILES: [Ni]1([n]2c(c3[n]1cccc3)cccc2)(Br)c1c(cccc1)C
• Title of publication: Ni-Catalyzed Reductive Cyanation of Aryl Halides and Phenol Derivatives via Transnitrilation.
• Authors of publication: Mills, Leo Reginald; Graham, Joshua; Patel, Purvish; Rousseaux, Sophie A. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 9.1066 ± 0.0004 Å
• b: 10.0998 ± 0.0004 Å
• c: 18.5656 ± 0.0006 Å
• α: 83.294 ± 0.003°
• β: 77.888 ± 0.003°
• γ: 63.691 ± 0.003°
• Cell volume: 1496.07 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No