Information card for entry 4326446

Structure parameters

• Common name: [(2-(diphenylphosphine)thiaphenolato)(p-methylphenylethane- 1,2-diylbis(thio-2,1-phenylene)diphenylphosphine)ruthenium(II)] hexafluorophosphate
• Formula: C75 H62 Cl2 F6 P4 Ru S3
• Calculated formula: C75 H62 Cl2 F6 P4 Ru S3
• SMILES: [Ru]1234(Sc5ccccc5[P]2(c2ccccc2)c2ccccc2)[S](c2ccccc2[P]4(c2ccccc2)c2ccccc2)C[C@@H]([S]1c1ccccc1[P]3(c1ccccc1)c1ccccc1)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-].Clc1ccccc1.c1(ccccc1)Cl
• Title of publication: Metal-Stabilized Thiyl Radicals as Scaffolds for Reversible Alkene Addition via C-S Bond Formation/Cleavage
• Authors of publication: Kagna Ouch; Mark S. Mashuta; Craig A. Grapperhaus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9904 - 9914
• a: 10.5684 ± 0.0008 Å
• b: 12.4018 ± 0.0009 Å
• c: 12.9434 ± 0.0006 Å
• α: 88.536 ± 0.005°
• β: 85.552 ± 0.005°
• γ: 74.111 ± 0.006°
• Cell volume: 1626.71 ± 0.19 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No