Information card for entry 4309998

Structure parameters

• Common name: (PPN)Ru(DPPB-O2)2(DPPBT)
• Chemical name: (PPN)Ru(DPPB-O2)2(DPPBT)
• Formula: C90 H72 N O4 P5 Ru S3
• Calculated formula: C90 H72 N O4 P5 Ru S3
• SMILES: [Ru]123([P](c4c(S1)cccc4)(c1ccccc1)c1ccccc1)([P](c1c(S2(=O)=O)cccc1)(c1ccccc1)c1ccccc1)[P](c1c(S3(=O)=O)cccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Oxygenation of a Ruthenium(II) Thiolate to a Ruthenium(II) Sulfinate Proceeds via Ruthenium(III)
• Authors of publication: Craig A. Grapperhaus; Selma Poturovic; Mark S. Mashuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8185 - 8187
• a: 13.528 ± 0.002 Å
• b: 15.278 ± 0.003 Å
• c: 19.181 ± 0.003 Å
• α: 98.811 ± 0.003°
• β: 96.488 ± 0.003°
• γ: 92.197 ± 0.003°
• Cell volume: 3886.2 ± 1.1 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: 0.097
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No