Information card for entry 7247615

Structure parameters

• Formula: C47 H35 Cl3 Ir N2 O5 P
• Calculated formula: C47 H35 Cl3 Ir N2 O5 P
• SMILES: [Ir]12(Cl)([P](c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)([n]3c(oc4c3cccc4)c3c1cc(Cl)cc3)[n]1c(oc3c1cccc3)c1c2cc(Cl)cc1
• 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: 12.499 ± 0.003 Å
• b: 14.154 ± 0.003 Å
• c: 16.193 ± 0.003 Å
• α: 85.48 ± 0.006°
• β: 87.279 ± 0.006°
• γ: 65.482 ± 0.006°
• Cell volume: 2598 ± 1 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: 0.0616
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No