Information card for entry 1514676

Structure parameters

• Formula: C22 H23 Cl N3 Rh
• Calculated formula: C22 H23 Cl N3 Rh
• SMILES: [Rh]12345(Cl)([n]6c(n7c1cc1c7cccc1)nccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Chelation-assisted Rh(iii)-catalyzed C2-selective oxidative C‒H/C‒H cross-coupling of indoles/pyrroles with heteroarenes
• Authors of publication: Qin, Xurong; Liu, Hu; Qin, Dekun; Wu, Qian; You, Jingsong; Zhao, Dongbing; Guo, Qiang; Huang, Xiaolei; Lan, Jingbo
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 1964
• a: 22.2937 ± 0.0004 Å
• b: 22.2937 ± 0.0004 Å
• c: 8.766 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4356.78 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No