Information card for entry 1547703

Structure parameters

• Formula: C24 H25 Cl3 Ir N4
• Calculated formula: C24 H25 Cl3 Ir N4
• SMILES: [Ir]12345(Cl)([n]6c7ccccc7[nH]c6c6[n]1c1c([nH]6)cccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-].[Cl-]
• Title of publication: N-Methylation of Amines with Methanol Catalyzed by a Cp*Ir Complex Bearing a Functional 2,2'-Bibenzimidazole Ligand.
• Authors of publication: Liang, Ran; Li, Shun; Wang, Rongzhou; Lu, Lei; Li, Feng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5790 - 5793
• a: 21.597 ± 0.004 Å
• b: 7.285 ± 0.0015 Å
• c: 16.615 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2614.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No