Information card for entry 7227272

Structure parameters

• Formula: C42 H34 Cl2 Ir N4 P2
• Calculated formula: C42 H34 Cl2 Ir N4 P2
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1n(c2ccccc2)ccn1)[Ir](Cl)([P](c1ccccc1)(c1ccccc1)c1n(c2ccccc2)ccn1)Cl
• Title of publication: Efficient and recyclable Ir(i)-catalysts with the involvement of π-acceptor phosphines for N-alkylation of aryl amines with alcohols
• Authors of publication: Liu, Huan; Wang, Dong-Liang; Chen, Xia; Lu, Yong; Zhao, Xiao-Li; Liu, Ye
• Journal of publication: Green Chem.
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 1109
• a: 9.0997 ± 0.0003 Å
• b: 15.2322 ± 0.0005 Å
• c: 13.1977 ± 0.0005 Å
• α: 90°
• β: 93.109 ± 0.001°
• γ: 90°
• Cell volume: 1826.62 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No