Information card for entry 4315776

Structure parameters

• Common name: (N-(2'-methyl-2'-sulfenatopropyl)-N'-(2'-methyl-2'-sulfinatopropyl) -1-thia-4,7-diazacyclononane)(triphenylphosphine)ruthenium(II)
• Chemical name: (N-(2'-methyl-2'-sulfenatopropyl)-N'-(2'-methyl-2'-sulfinatopropyl) -1-thia-4,7-diazacyclononane)(triphenylphosphine)ruthenium(II)
• Formula: C34 H47 N2 O5 P Ru S3
• Calculated formula: C34 H47 N2 O5 P Ru S3
• 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: 9.0426 ± 0.0005 Å
• b: 10.4315 ± 0.0006 Å
• c: 19.8314 ± 0.0011 Å
• α: 80.632 ± 0.001°
• β: 88.247 ± 0.001°
• γ: 70.884 ± 0.001°
• Cell volume: 1743.41 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No