Information card for entry 7228385

Structure parameters

• Formula: C21 H33 Cl3 F6 Ir N6 P
• Calculated formula: C21 H33 Cl3 F6 Ir N6 P
• SMILES: [Ir]12345(Cl)(c6n(CC)n[n+](c6c6[n+](nn(CC)c56)C)C)[c]5([c]2(C)[c]4([c]1(C)[c]35C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 7.6814 ± 0.0014 Å
• b: 12.408 ± 0.002 Å
• c: 16.186 ± 0.003 Å
• α: 78.662 ± 0.004°
• β: 85.451 ± 0.004°
• γ: 72.021 ± 0.004°
• Cell volume: 1438.4 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No