Information card for entry 4130938

Structure parameters

• Formula: C22.5 H17 Br Cl N2
• Calculated formula: C22.5 H17 Br Cl N2
• Title of publication: Synthesis of IAN-type N,N-Ligands via Dynamic Kinetic Asymmetric Buchwald-Hartwig Amination.
• Authors of publication: Ramírez-López, Pedro; Ros, Abel; Romero-Arenas, Antonio; Iglesias-Sigüenza, Javier; Fernández, Rosario; Lassaletta, José M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12053 - 12056
• a: 9.591 ± 0.0002 Å
• b: 9.591 ± 0.0002 Å
• c: 43.0251 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3957.76 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No