Information card for entry 4518672

Structure parameters

• Formula: C21 H25 Cl Ir N3
• Calculated formula: C21 H24.5 Cl Ir N3
• SMILES: [Ir]12345([n]6c(Nc7c(cccc17)C)nccc6)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Iridium(III)-Catalyzed Branch-Selective C‒H Alkenylation of Aniline Derivatives with Alkenes
• Authors of publication: Khake, Shrikant M.; Yamazaki, Ken; Ano, Yusuke; Chatani, Naoto
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 5463 - 5471
• a: 11.1967 ± 0.0004 Å
• b: 22.1378 ± 0.0005 Å
• c: 24.3143 ± 0.0005 Å
• α: 76.519 ± 0.0019°
• β: 88.79 ± 0.002°
• γ: 86.768 ± 0.002°
• Cell volume: 5851.2 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1391
• Residual factor for significantly intense reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.3017
• Weighted residual factors for all reflections included in the refinement: 0.3475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No