Information card for entry 4076518

Structure parameters

• Formula: C32 H40 N6 Ni
• Calculated formula: C32 H40 N6 Ni
• SMILES: [Ni]123([N](c4ccccc4N1c1ccccc1[N]2(C)C)(C)C)N(c1c(N(C)C)cccc1)c1ccccc1[N]3(C)C
• Title of publication: Synthesis, Reactivity, and Catalytic Application of a Nickel Pincer Hydride Complex
• Authors of publication: Breitenfeld, Jan; Scopelliti, Rosario; Hu, Xile
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2128
• a: 12.066 ± 0.003 Å
• b: 12.7657 ± 0.0018 Å
• c: 18.651 ± 0.003 Å
• α: 90°
• β: 93.517 ± 0.018°
• γ: 90°
• Cell volume: 2867.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No