Information card for entry 1514662

Structure parameters

• Formula: C32 H37 Cl6 Ir N2 O3
• Calculated formula: C32 H37 Cl6 Ir N2 O3
• Title of publication: Iridium(iii)-bis(oxazolinyl)phenyl catalysts for enantioselective C‒H functionalization
• Authors of publication: Owens, Clayton P.; Varela-Álvarez, Adrián; Boyarskikh, Vyacheslav; Musaev, Djamaladdin G.; Davies, Huw M. L.; Blakey, Simon B.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2590
• a: 8.5561 ± 0.0012 Å
• b: 28.71 ± 0.004 Å
• c: 29.726 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7302.1 ± 1.7 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No