Information card for entry 4120145

Structure parameters

• Formula: C40 H35 Ir N3 O5.5 S
• Calculated formula: C40 H35 Ir N3 O5.5 S
• Title of publication: Asymmetric Catalysis with an Inert Chiral-at-Metal Iridium Complex
• Authors of publication: Liang-An Chen; Weici Xu; Biao Huang; Jiajia Ma; Lun Wang; Jianwei Xi; Klaus Harms; Lei Gong; Eric Meggers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10598 - 10601
• a: 8.7931 ± 0.0018 Å
• b: 10.932 ± 0.002 Å
• c: 12.43 ± 0.003 Å
• α: 75.32 ± 0.03°
• β: 85.39 ± 0.03°
• γ: 72.16 ± 0.03°
• Cell volume: 1100.3 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No