Information card for entry 4128181

Structure parameters

• Formula: C30 H29 F4 N3 O2 Ru S
• Calculated formula: C30 H29 F4 N3 O2 Ru S
• SMILES: [Ru]1234567([NH2][C@H]([C@@H](N1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1N2)c1ccccc1)c1ccccc1)[c]1([cH]3[cH]4[c]5([cH]6[cH]71)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: 17.11 ± 0.003 Å
• b: 20.318 ± 0.003 Å
• c: 7.9383 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2759.7 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No