Information card for entry 7716648

Structure parameters

• Formula: C20 H16 Cl F2 N2 Ni O0.5
• Calculated formula: C20 H16.002 Cl F2 N2 Ni O0.501
• Title of publication: Synthesis and comparative study of (NHC_F)PdCl₂Py and (NHC_F)Ni(Cp)Cl complexes: investigation of the electronic properties of NHC ligands and complex characteristics.
• Authors of publication: Pankov, Roman O.; Tarabrin, Ignatii R.; Son, Alexandra G.; Minyaev, Mikhail E.; Prima, Darya O.; Ananikov, Valentine P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 12503 - 12518
• a: 8.53819 ± 0.00006 Å
• b: 18.09252 ± 0.00012 Å
• c: 12.1392 ± 0.00008 Å
• α: 90°
• β: 105.556 ± 0.0007°
• γ: 90°
• Cell volume: 1806.54 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No