Information card for entry 7217177

Structure parameters

• Formula: C22 H20 Cl Ir N2
• Calculated formula: C22 H19.5 Cl Ir N2
• SMILES: [Ir]123(Cl)([n]4c5c6c2cccc6ccc5ccc4c2[n]1cccc2)([CH2]=[CH2]3)CC
• Title of publication: Iridium(III) Catalyzed Trifluoroacetoxylation of Aromatic Hydrocarbons
• Authors of publication: Periana, Roy Anthony; Gunsalus, Niles; Hashiguchi, Brian; Bischof, Steven Michael; Yousufuddin, Muhammed; Lokare, Kapil S.
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 8.846 ± 0.002 Å
• b: 10.265 ± 0.003 Å
• c: 21.098 ± 0.005 Å
• α: 85.002 ± 0.003°
• β: 89.516 ± 0.003°
• γ: 79.875 ± 0.003°
• Cell volume: 1878.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No