Information card for entry 4128179

Structure parameters

• Formula: C32 H32 Cl F5 N2 O2 Ru S
• Calculated formula: C32 H32 Cl F5 N2 O2 Ru S
• SMILES: [Ru]123456(Cl)([NH2][C@@H]([C@H]([N]1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]5([c]61C)C)C)C)C)C
• 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: 14.9367 ± 0.0007 Å
• b: 14.9367 ± 0.0007 Å
• c: 27.3869 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5291.5 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No