Information card for entry 7247611

Structure parameters

• Formula: C49 H41 Cl5 Ir N2 O5 P
• Calculated formula: C49 H41 Cl5 Ir N2 O5 P
• SMILES: [Ir]12(Cl)([P](c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)([n]3c(oc4c3cccc4)c3c1cccc3)[n]1c(oc3c1cccc3)c1c2cccc1.C(Cl)Cl.C(Cl)Cl
• 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: 12.34 ± 0.02 Å
• b: 12.49 ± 0.02 Å
• c: 16.46 ± 0.04 Å
• α: 86.17 ± 0.05°
• β: 69 ± 0.05°
• γ: 88.19 ± 0.05°
• Cell volume: 2363 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No