Information card for entry 1560237

Structure parameters

• Formula: C59 H76 Cl Ir N2
• Calculated formula: C59 H76 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N([C@@H]5CCCC[C@H]5N4c4c5c(ccc4C4CCCCC4)ccc(c5)C4CCCCC4)c4c5c(ccc4C4CCCCC4)ccc(c5)C4CCCCC4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Design, scope and mechanism of highly active and selective chiral NHC‒iridium catalysts for the intramolecular hydroamination of a variety of unactivated aminoalkenes
• Authors of publication: Foster, Daven; Gao, Pengchao; Zhang, Ziyun; Sipos, Gellért; Sobolev, Alexandre N.; Nealon, Gareth; Falivene, Laura; Cavallo, Luigi; Dorta, Reto
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3751 - 3767
• a: 16.297 ± 0.0001 Å
• b: 17.0451 ± 0.0001 Å
• c: 17.8125 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4948.03 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No