Information card for entry 4129042

Structure parameters

• Formula: C24 H40 Cl N2 Ni
• Calculated formula: C24 H40 Cl N2 Ni
• SMILES: C1(C(C)=[N]([Ni](Cl)[N]=1[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C)[C@H]1[C@@H]([C@@H]2C([C@H](C1)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: 6.849 ± 0.003 Å
• b: 11.091 ± 0.005 Å
• c: 32.493 ± 0.013 Å
• α: 90°
• β: 93.69 ± 0.015°
• γ: 90°
• Cell volume: 2463.1 ± 1.8 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: 0.0698
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No