Information card for entry 7049262

Structure parameters

• Formula: C38 H42 Br0.13 Cl0.87 F6 Ir N3 O P
• Calculated formula: C38 H42 Br0.13 Cl0.87 F6 Ir N3 O P
• 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: 10.9323 ± 0.0004 Å
• b: 20.3254 ± 0.0007 Å
• c: 17.54 ± 0.0006 Å
• α: 90°
• β: 106.666 ± 0.001°
• γ: 90°
• Cell volume: 3733.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No