Information card for entry 4076950

Structure parameters

• Formula: C37 H53 N2 P3 Ru S
• Calculated formula: C37 H53 N2 P3 Ru S
• SMILES: [Ru]12([S](c3c(N1c1cc(cc(c1)C)C)cccc3)c1c(N2c2cc(cc(c2)C)C)cccc1)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• 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: 12.44 ± 0.003 Å
• b: 16.292 ± 0.004 Å
• c: 19.821 ± 0.005 Å
• α: 90°
• β: 112.051 ± 0.003°
• γ: 90°
• Cell volume: 3723.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No