Information card for entry 4514793

Structure parameters

• Formula: C24 H31 Cl Ir N O
• Calculated formula: C24 H31 Cl Ir N O
• SMILES: [Ir]12345(Cl)([O]=C(c6c7ccccc7n(c36)C)C(C)(C)C)[c]3([c]5([c]4([c]2([c]13C)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: 8.81332 ± 0.00015 Å
• b: 15.7101 ± 0.0003 Å
• c: 17.1127 ± 0.0002 Å
• α: 90°
• β: 102.781 ± 0.0014°
• γ: 90°
• Cell volume: 2310.68 ± 0.07 ų
• Cell temperature: 292 ± 1 K
• Ambient diffraction temperature: 292 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No