Information card for entry 7247613

Structure parameters

• Formula: C50 H45 Cl Ir N2 O3 P
• Calculated formula: C50 H45 Cl Ir N2 O3 P
• SMILES: [Ir]12(Cl)([P](c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)([n]3ccccc3c3ccccc13)[n]1ccccc1c1ccccc21.c1cccc(c1)C
• 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: 12.911 ± 0.006 Å
• b: 13.195 ± 0.006 Å
• c: 14.842 ± 0.007 Å
• α: 82.321 ± 0.012°
• β: 72.051 ± 0.01°
• γ: 63.435 ± 0.01°
• Cell volume: 2151.5 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No