Information card for entry 7706027

Structure parameters

• Common name: [Ni(Py5OH)Cl]PF6
• Formula: C27 H21 Cl F6 N5 Ni O2 P
• Calculated formula: C27 H21 Cl F6 N5 Ni O2 P
• Title of publication: Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework.
• Authors of publication: Boniolo, Manuel; Chernev, Petko; Cheah, Mun Hon; Heizmann, Philipp A.; Huang, Ping; Shylin, Sergii I.; Salhi, Nessima; Hossain, Md Kamal; Gupta, Arvind K.; Messinger, Johannes; Thapper, Anders; Lundberg, Marcus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 660 - 674
• a: 8.6326 ± 0.0005 Å
• b: 22.3707 ± 0.0016 Å
• c: 16.5568 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3197.4 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 39
• Hermann-Mauguin space group symbol: A e m 2
• Hall space group symbol: A 2 -2b
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No