Information card for entry 7217178

Structure parameters

• Formula: C24 H20 F3 Ir N2 O2
• Calculated formula: C24 H20 F3 Ir N2 O2
• SMILES: [Ir]123(OC(=O)C(F)(F)F)([n]4ccccc4c4[n]1c1c(cc4)ccc4c1c2ccc4)(CC)[CH2]=[CH2]3
• 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: 9.394 ± 0.003 Å
• b: 10.594 ± 0.003 Å
• c: 11.122 ± 0.003 Å
• α: 85.562 ± 0.003°
• β: 82.141 ± 0.003°
• γ: 77.186 ± 0.003°
• Cell volume: 1067.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No