Information card for entry 7059166

Structure parameters

• Formula: C46 H59 Br4 N8 Ni2 O1.5 P
• Calculated formula: C46 H59 Br4 N8 Ni2 O1.5 P
• Title of publication: Catalytic systems based on nickel(ii) complexes with bis(3,5-dimethylpyrazol-1-yl)methane ‒ impact of PPh3 on the formation of precatalysts and selective dimerization of ethylene
• Authors of publication: Zubkevich, S. V.; Tuskaev, V. A.; Gagieva, S. Ch.; Pavlov, A. A.; Khrustalev, V. N.; Polyakova, O. V.; Zarubin, D. N.; Kurmaev, D. A.; Kolosov, N. A.; Bulychev, B. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 981 - 993
• a: 14.695 ± 0.003 Å
• b: 10.158 ± 0.002 Å
• c: 35.371 ± 0.007 Å
• α: 90°
• β: 91.65 ± 0.03°
• γ: 90°
• Cell volume: 5277.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1097
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.80246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No