Information card for entry 4133184

Structure parameters

• Formula: C46 H56 Br2 N4 Ni
• Calculated formula: C46 H56 Br2 N4 Ni
• SMILES: C1(N(c2c(C)cc(cc2C)C)C(C)=C(C)N1c1c(cc(cc1C)C)C)=[Ni](Br)(=C1N(c2c(cc(cc2C)C)C)C(C)=C(C)N1c1c(cc(cc1C)C)C)Br
• 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: 19.6677 ± 0.001 Å
• b: 14.8601 ± 0.0007 Å
• c: 14.6996 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4296.2 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No