Information card for entry 1564764

Structure parameters

• Formula: C60 H48 B F24 N3 Ni
• Calculated formula: C60 H48 B F24 N3 Ni
• Title of publication: Neutral and cationic methallyl nickel complexes in alkene activation: a combined DFT, ESI-MS and chemometric approach
• Authors of publication: Trofymchuk, Oleksandra S.; Ortega, Daniela E.; Cortés-Arriagada, Diego; Pereira, Alfredo; Daniliuc, Constantin G.; Klitzke, Clecio F.; Santos, Leonardo S.; Rojas, Rene S.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 7475 - 7485
• a: 12.6058 ± 0.0003 Å
• b: 36.234 ± 0.0008 Å
• c: 13.4322 ± 0.0004 Å
• α: 90°
• β: 91.713 ± 0.001°
• γ: 90°
• Cell volume: 6132.5 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1837
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No