Information card for entry 4071003

Structure parameters

• Formula: C19 H27 F6 I2 Ir N3 O2 P
• Calculated formula: C19 H27 F6 I2 Ir N3 O2 P
• SMILES: [CH2]1=[CH2][Ir]231(I)(I)[N]1[C@@H](C(C)C)COC=1c1cccc(C4=[N]3[C@H](CO4)C(C)C)[n]21.[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: 7.7764 ± 0.0006 Å
• b: 17.402 ± 0.0013 Å
• c: 9.3814 ± 0.0007 Å
• α: 90°
• β: 91.409 ± 0.001°
• γ: 90°
• Cell volume: 1269.15 ± 0.17 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: 0.0309
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No