Information card for entry 4518216

Structure parameters

• Formula: C81 H90 Br5 N13 Ni4 O3
• Calculated formula: C81 H90 Br5 N13 Ni4 O3
• Title of publication: Highly Chemoselective Access to 2,2′-Diaminobiaryls via Ni-Catalyzed Protecting-Group-Free Coupling of 2-Haloanilines
• Authors of publication: Long, Cheng-Yu; Ni, Shao-Fei; Su, Min-Hui; Wang, Xue-Qiang; Tan, Weihong
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 13641 - 13649
• a: 12.1646 ± 0.0017 Å
• b: 21.938 ± 0.002 Å
• c: 16.962 ± 0.002 Å
• α: 90°
• β: 102.835 ± 0.004°
• γ: 90°
• Cell volume: 4413.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No