Information card for entry 4133183

Structure parameters

• Formula: C46 H56 N4 Ni
• Calculated formula: C46 H56 N4 Ni
• SMILES: C1(N(C(=C(C)N1c1c(cc(cc1C)C)C)C)c1c(C)cc(cc1C)C)=[Ni]=C1N(C(=C(C)N1c1c(cc(cc1C)C)C)C)c1c(C)cc(cc1C)C
• Title of publication: Ni-Catalyzed Cross-Coupling of Dimethyl Aryl Amines with Arylboronic Esters under Reductive Conditions.
• Authors of publication: Cao, Zhi-Chao; Xie, Si-Jun; Fang, Huayi; Shi, Zhang-Jie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13575 - 13579
• a: 12.6355 ± 0.0007 Å
• b: 8.3115 ± 0.0005 Å
• c: 19.5467 ± 0.0011 Å
• α: 90°
• β: 97.342 ± 0.002°
• γ: 90°
• Cell volume: 2036 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No