Information card for entry 4128182

Structure parameters

• Formula: C30 H30 Cl F4 N3 O2 Ru S
• Calculated formula: C30 H30 Cl F4 N3 O2 Ru S
• SMILES: [Ru]123456(Cl)([NH2][C@H]([C@@H](N1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1N)c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)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: 15.499 ± 0.003 Å
• b: 16.632 ± 0.004 Å
• c: 25.507 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6575 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No