Information card for entry 4514794

Structure parameters

• Formula: C32 H36 Ir N O2
• Calculated formula: C32 H36 Ir N O2
• SMILES: [Ir]12345([O]=C(c6c1n(c1c6cccc1)C)C(C)(C)C)(c1oc6c(c1)cccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: C2/C4 Regioselective Heteroarylation of Indoles by Tuning C‒H Metalation Modes
• Authors of publication: Chen, Shuyou; Zhang, Min; Su, Rongchuan; Chen, Xingyu; Feng, Boya; Yang, Yudong; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6372
• a: 11.5179 ± 0.0003 Å
• b: 13.5428 ± 0.0006 Å
• c: 18.483 ± 0.0006 Å
• α: 76.588 ± 0.003°
• β: 87.879 ± 0.002°
• γ: 89.094 ± 0.003°
• Cell volume: 2802.44 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No