Information card for entry 4065878

Structure parameters

• Formula: C15 H21 Cl F3 Ir N2 O2 S
• Calculated formula: C15 H21 Cl F3 Ir N2 O2 S
• SMILES: [Ir]12345(Cl)(N(S(=O)(=O)C(F)(F)F)CCC[c]61[c]2([c]3([c]4([c]56C)C)C)C)[N]#CC
• Title of publication: Bifunctional Triflylamide-Tethered Cp′Rh and Cp′Ir Complexes: A New Entry for Asymmetric Hydrogenation Catalysts
• Authors of publication: Ito, Masato; Endo, Yoshinori; Tejima, Noriko; Ikariya, Takao
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2397
• a: 9.804 ± 0.0009 Å
• b: 12.7434 ± 0.0007 Å
• c: 14.8864 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1859.9 ± 0.2 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No