Information card for entry 4128178

Structure parameters

• Formula: C32 H34 Cl2 F4 Ir N3 O2 S
• Calculated formula: C32 H34 Cl2 F4 Ir N3 O2 S
• SMILES: [Ir]123456([NH2][C@H]([C@@H](N1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1N2)c1ccccc1)c1ccccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.ClCCCl
• Title of publication: Cleavage of N-H Bond of Ammonia via Metal-Ligand Cooperation Enables Rational Design of a Conceptually New Noyori-Ikariya Catalyst.
• Authors of publication: Dub, Pavel A.; Matsunami, Asuka; Kuwata, Shigeki; Kayaki, Yoshihito
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2661 - 2677
• a: 12.3048 ± 0.0011 Å
• b: 12.3048 ± 0.0011 Å
• c: 21.882 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3313.1 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No