Information card for entry 4071005

Structure parameters

• Formula: C20 H29 Cl3 F6 Ir N3 O3 P Tl
• Calculated formula: C20 H29 Cl3 F6 Ir N3 O3 P Tl
• Title of publication: Synthesis of Enantiopure Iridium(I) and Iridium(III) Pybox Complexes and Their Application in the Asymmetric Transfer Hydrogenation of Ketones†
• Authors of publication: Paredes, Paloma; Díez, Josefina; Gamasa, M. Pilar
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2597
• a: 10.1512 ± 0.0002 Å
• b: 11.4196 ± 0.0002 Å
• c: 12.8731 ± 0.0004 Å
• α: 90°
• β: 98.977 ± 0.001°
• γ: 90°
• Cell volume: 1474 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No