Information card for entry 4076948

Structure parameters

• Formula: C34 H32 N2 Ru S
• Calculated formula: C34 H32 N2 Ru S
• SMILES: [Ru]1234567([S](c8c(N1c1cc(cc(c1)C)C)cccc8)c1c(N2c2cc(cc(c2)C)C)cccc1)[cH]1[cH]3[cH]4[cH]5[cH]6[cH]71
• Title of publication: Ruthenium Complexes Containing Bis(diarylamido)/Thioether Ligands: Synthesis and Their Catalysis for the Hydrogenation of Benzonitrile
• Authors of publication: Takemoto, Shin; Kawamura, Harumi; Yamada, Yoshiaki; Okada, Takayoshi; Ono, Atsushi; Yoshikawa, Eri; Mizobe, Yasushi; Hidai, Masanobu
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 3897
• a: 17.355 ± 0.007 Å
• b: 8.359 ± 0.003 Å
• c: 20.938 ± 0.008 Å
• α: 90°
• β: 110.701 ± 0.004°
• γ: 90°
• Cell volume: 2841.4 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No