Information card for entry 4071002

Structure parameters

• Formula: C21 H31 F6 Ir N3 O2 P
• Calculated formula: C21 H31 F6 Ir N3 O2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Ir]1234([CH2]=[CH2]1)([CH2]=[CH2]2)[N]1[C@@H](C(C)C)COC=1c1[n]4c(C2=[N]3[C@@H](C(C)C)CO2)ccc1
• 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: 15.3775 ± 0.0007 Å
• b: 8.4994 ± 0.0003 Å
• c: 9.2423 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1207.96 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No