Information card for entry 4071004

Structure parameters

• Formula: C20 H28 Cl F6 Ir N3 O2 P
• Calculated formula: C20 H28 Cl F6 Ir N3 O2 P
• SMILES: [CH2]1=[CH]2C[Ir]3412(Cl)[N]1[C@@H](C(C)C)COC=1c1cccc(C2=[N]4[C@H](CO2)C(C)C)[n]31.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.2524 ± 0.0005 Å
• b: 16.0006 ± 0.001 Å
• c: 9.4409 ± 0.0006 Å
• α: 90°
• β: 91.441 ± 0.005°
• γ: 90°
• Cell volume: 1246.21 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No