Information card for entry 7247609

Structure parameters

• Formula: C42 H35 Cl5 Ir N2 P
• Calculated formula: C42 H35 Cl5 Ir N2 P
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)([n]3ccccc3c3ccccc13)[n]1ccccc1c1ccccc21.ClCCl.ClCCl
• Title of publication: Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
• Authors of publication: Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 45
• Pages of publication: 31948 - 31961
• a: 11.0738 ± 0.0005 Å
• b: 13.2326 ± 0.0006 Å
• c: 13.7902 ± 0.0005 Å
• α: 83.693 ± 0.003°
• β: 70.637 ± 0.003°
• γ: 82.745 ± 0.004°
• Cell volume: 1886.19 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No