Information card for entry 7119024

Structure parameters

• Formula: C61.4 H43.6 Cl4 N2 O6.2
• Calculated formula: C61.4 H43.6 Cl4 N2 O6.2
• Title of publication: Iridium-catalyzed asymmetric [3+2] annulation of aromatic ketimines with alkynes via C-H activation: unexpected inversion of the enantioselectivity induced by protic acids
• Authors of publication: Midori Nagamoto; Daisuke Yamauchi; Takahiro Nishimura
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 5876
• a: 29.44 ± 0.005 Å
• b: 29.44 ± 0.005 Å
• c: 11.679 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8766 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No