Information card for entry 4076951

Structure parameters

• Formula: C34 H48 N4 P2 Ru S
• Calculated formula: C34 H44 N4 P2 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)[N]#N
• 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: 17.236 ± 0.006 Å
• b: 11.625 ± 0.004 Å
• c: 18.245 ± 0.006 Å
• α: 90°
• β: 108.639 ± 0.004°
• γ: 90°
• Cell volume: 3464 ± 2 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No