Information card for entry 4317139

Structure parameters

• Common name: (N-(2'-methyl-2'-mercaptopropyl)-N'-(2'-methyl-2'-sulfinatopropyl) -1-thia-4,7-diazacyclononane)(triphenylphosphine)ruthenium(II)
• Chemical name: (N-(2'-methyl-2'-mercaptopropyl)-N'-(2'-methyl-2'-sulfinatopropyl) -1-thia-4,7-diazacyclononane)(triphenylphosphine)ruthenium(II)
• Formula: C32 H43 N2 O2 P Ru S3
• Calculated formula: C32 H43 N2 O2 P Ru S3
• SMILES: [Ru]1234([S]5CC[N]3(CC[N]4(CC5)CC(S1)(C)C)CC(S2(=O)=O)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Controlled Sulfur Oxygenation of the Ruthenium Dithiolate (4,7-Bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7- -diazacyclononane)RuPPh3 under Limiting O2 Conditions Yields Thiolato/Sulfinato, Sulfenato/Sulfinato, and Bis-Sulfinato Derivatives
• Authors of publication: César A. Masitas; Manoj Kumar; Mark S. Mashuta; Pawel M. Kozlowski; Craig A. Grapperhaus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10875 - 10881
• a: 11.0203 ± 0.0007 Å
• b: 17.4414 ± 0.0011 Å
• c: 16.0538 ± 0.001 Å
• α: 90°
• β: 96.485 ± 0.001°
• γ: 90°
• Cell volume: 3065.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No