Information card for entry 4076022

Structure parameters

• Formula: C22 H38 P2 Ru S
• Calculated formula: C22 H38 P2 Ru S
• SMILES: [Ru]1234([S]c5c(cccc5C)C)([P](C)(C)C)([P](C)(C)C)[CH]5=[CH]1C2[CH]3=[CH]4CCC5
• Title of publication: Stoichiometric and Catalytic sp3C-H/D2Exchange Reactions ofortho-Substituted Benzenethiol and Phenols by a Ruthenium(II) Complex. Effect of a Chalcogen Anchor on the Bond Cleavage Reaction
• Authors of publication: Hirano, Masafumi; Sakaguchi, Yuko; Yajima, Toshiaki; Kurata, Naoki; Komine, Nobuyuki; Komiya, Sanshiro
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4799
• a: 14.64 ± 0.04 Å
• b: 19.22 ± 0.05 Å
• c: 8.59 ± 0.03 Å
• α: 98.8 ± 0.2°
• β: 90 ± 0.3°
• γ: 89.8 ± 0.2°
• Cell volume: 2389 ± 12 ų
• Cell temperature: 200.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No