Information card for entry 7120348

Structure parameters

• Formula: C42 H48 Cl2 F6 Ir N6 O0 P
• Calculated formula: C42 H48 Cl2 F6 Ir N6 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Ir]12([N]#CC)([N]#CC)(c3cc(ccc3N3C=1N1C=C(C=CC1=C3)C(C)(C)C)C)c1cc(ccc1N1C=2N2C=C(C=CC2=C1)C(C)(C)C)C.ClCCCl
• Title of publication: An N-Heterocyclic Carbene Iridium Catalyst with Metal-Centered Chirality for Enantioselective Transfer Hydrogenation of Imines
• Authors of publication: Li, Yanjun; Lei, Meng; Yuan, Wei; Meggers, E.; Gong, Lei
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.2337 ± 0.0017 Å
• b: 28.914 ± 0.005 Å
• c: 16.672 ± 0.003 Å
• α: 90°
• β: 102.31 ± 0.003°
• γ: 90°
• Cell volume: 4348.8 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No