Information card for entry 4065881

Structure parameters

• Formula: C29 H37 Cl2 F3 Ir N3 O4 S2
• Calculated formula: C29 H37 Cl2 F3 Ir N3 O4 S2
• SMILES: [Ir]123456(N(S(=O)(=O)C(F)(F)F)CCC[c]72[c]3(C)[c]6([c]4([c]57C)C)C)[NH2][C@@H]([C@H](N1S(=O)(=O)C)c1ccccc1)c1ccccc1.ClCCl
• 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: 17.713 ± 0.005 Å
• b: 15.819 ± 0.004 Å
• c: 18.844 ± 0.005 Å
• α: 90°
• β: 105.997 ± 0.003°
• γ: 90°
• Cell volume: 5076 ± 2 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193 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 significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.1089
• 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