Information card for entry 4518992

Structure parameters

• Formula: C20 H20 Br2 N2 Ni
• Calculated formula: C20 H20 Br2 N2 Ni
• SMILES: Br[Ni]1(c2c(C3=[N]1CCC3)cccc2)[N]1CCCC=1c1c(Br)cccc1
• Title of publication: Nickel-Catalyzed Annulations of ortho-Haloarylimines
• Authors of publication: Kolluru, Srinivas; Singh, Manvendra; Gaskins, Bryce; Boskovic, Zarko
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10351 - 10361
• a: 9.0787 ± 0.0002 Å
• b: 9.6059 ± 0.0002 Å
• c: 11.9391 ± 0.0003 Å
• α: 85.356 ± 0.002°
• β: 80.16 ± 0.002°
• γ: 68.34 ± 0.002°
• Cell volume: 953.26 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No