Information card for entry 4315775

Structure parameters

• Common name: (N,N'-bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane) (triphenylphosphine)ruthenium(II)
• Chemical name: (N,N'-bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane) (triphenylphosphine)ruthenium(II)
• Formula: C32 H43 N2 P Ru S3
• Calculated formula: C32 H43 N2 P Ru S3
• SMILES: [Ru]1234([S]5CC[N]3(CC[N]4(CC5)CC(S1)(C)C)CC(S2)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Asymmetric Oxygenation of a Ruthenium Dithiolate Mimics the Mixed Sulfenato/Sulfinato Donor Sets of Nitrile Hydratase and Thiocyanate Hydrolase
• Authors of publication: César A. Masitas; Mark S. Mashuta; Craig A. Grapperhaus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5344 - 5346
• a: 11.085 ± 0.004 Å
• b: 16.885 ± 0.006 Å
• c: 16.11 ± 0.006 Å
• α: 90°
• β: 95.848 ± 0.006°
• γ: 90°
• Cell volume: 2999.6 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No