Information card for entry 7228383

Structure parameters

• Formula: C20 H27 Cl F6 Ir N4 P
• Calculated formula: C20 H27 Cl F6 Ir N4 P
• Title of publication: Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.
• Authors of publication: Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• a: 9.121 ± 0.005 Å
• b: 28.247 ± 0.005 Å
• c: 9.246 ± 0.005 Å
• α: 90°
• β: 93.306 ± 0.005°
• γ: 90°
• Cell volume: 2378.2 ± 1.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No