Information card for entry 7049259

Structure parameters

• Formula: C39.5 H43 Cl F6 Ir N O1.5 P2
• Calculated formula: C39.5 H41 Cl F6 Ir N O1.5 P2
• Title of publication: N-Methylation of ortho-substituted aromatic amines with methanol catalyzed by 2-arylbenzo[d]oxazole NHC-Ir(iii) complexes.
• Authors of publication: Huang, Shuang; Hong, Xi; Cui, He-Zhen; Zhou, Quan; Lin, Yue-Jian; Hou, Xiu-Feng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 15
• Pages of publication: 5072 - 5082
• a: 15.7381 ± 0.0006 Å
• b: 24.1696 ± 0.001 Å
• c: 20.8139 ± 0.0007 Å
• α: 90°
• β: 101.87 ± 0.002°
• γ: 90°
• Cell volume: 7748 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2079
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No