Information card for entry 4030471

Structure parameters

• Common name: 20120034
• Formula: C22 H25 Cl Ir N3
• Calculated formula: C22 H25 Cl Ir N3
• SMILES: [Ir]12345(Cl)([n]6cccnc6N6c7c(CC6)cccc17)[c]1([c]2([c]3(C)[c]4([c]51C)C)C)C
• Title of publication: Iridium(III)-Catalyzed C-7 Selective C-H Alkynylation of Indolines at Room Temperature.
• Authors of publication: Wu, Yunxiang; Yang, Yaxi; Zhou, Bing; Li, Yuanchao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1946 - 1951
• a: 8.299 ± 0.0006 Å
• b: 10.7164 ± 0.0008 Å
• c: 11.8135 ± 0.0009 Å
• α: 95.36 ± 0.003°
• β: 91.437 ± 0.002°
• γ: 106.618 ± 0.002°
• Cell volume: 1000.88 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0169
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No