Information card for entry 7227271

Structure parameters

• Formula: C49 H44 Cl5 F6 Ir N4 O7 P2 S2
• Calculated formula: C49 H44 Cl5 F6 Ir N4 O7 P2 S2
• SMILES: [Ir](Cl)([P](c1ccccc1)(c1ccccc1)c1n(cc[n+]1c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)c1n(cc[n+]1c1ccccc1)C)C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl
• 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: 12.1733 ± 0.0007 Å
• b: 12.9667 ± 0.0007 Å
• c: 19.521 ± 0.0011 Å
• α: 93.601 ± 0.002°
• β: 96.085 ± 0.002°
• γ: 111.847 ± 0.002°
• Cell volume: 2826.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No