Information card for entry 4129041

Structure parameters

• Formula: C24 H40 Br N2 Ni
• Calculated formula: C24 H40 Br N2 Ni
• SMILES: Br[Ni]1[N]([C@H]2[C@H](C)[C@H]3C[C@@H](C2)C3(C)C)=C(C(=[N]1[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C)C
• Title of publication: Ni(I)-X Complexes Bearing a Bulky α-Diimine Ligand: Synthesis, Structure, and Superior Catalytic Performance in the Hydrogen Isotope Exchange in Pharmaceuticals.
• Authors of publication: Zarate, Cayetana; Yang, Haifeng; Bezdek, Máté J; Hesk, David; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 12
• Pages of publication: 5034 - 5044
• a: 6.8458 ± 0.0003 Å
• b: 11.2304 ± 0.0004 Å
• c: 16.4338 ± 0.0006 Å
• α: 90°
• β: 99.126 ± 0.002°
• γ: 90°
• Cell volume: 1247.46 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No