Information card for entry 4129045

Structure parameters

• Formula: C44 H72 Br2 N4 Ni2
• Calculated formula: C44 H72 Br2 N4 Ni2
• SMILES: C1C=[N]([C@H]2[C@@H]([C@@H]3C([C@H](C2)C3)(C)C)C)[Ni]2([Br][Ni]3([Br]2)[N](=CC=[N]3[C@H]2[C@@H]([C@@H]3C([C@H](C2)C3)(C)C)C)[C@H]2[C@@H]([C@@H]3C([C@H](C2)C3)(C)C)C)[N]=1[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(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: 13.3155 ± 0.0004 Å
• b: 12.3857 ± 0.0003 Å
• c: 13.9317 ± 0.0004 Å
• α: 90°
• β: 104.318 ± 0.001°
• γ: 90°
• Cell volume: 2226.27 ± 0.11 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: 0.0207
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No